[Synonyms]
[Structure]
![1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl],me](/file/upload/dataimg/114/1137889.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]
methyl]-3-[(1S)-1-phenylethyl]thiourea
Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=S)N(C[C@@H]2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C25H29N3O3S/c1-17(18-7-4-3-5-8-18)26-25(32)28(16-22-9-6-12-31-
22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-5,7-8,10-11,13-14,
17,22H,6,9,12,15-16H2,1-2H3,(H,26,32)(H,27,29)/t17-,22-/m0/s1/f/h26-27H
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 451.58106 [g/mol] |
| Molecular Formula | C25H29N3O3S |
| XLogP | 3.1 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 3 |
| Rotatable Bond Count | 7 |
| Tautomer Count | 4 |
| Exact Mass | 451.192963 |
| MonoIsotopic Mass | 451.192963 |
| Topological Polar Surface Area | 62.8 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 694 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 2 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]
methyl]-3-[(1S)-1-phenylethyl]thiourea
Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=S)N(C[C@@H]2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C25H29N3O3S/c1-17(18-7-4-3-5-8-18)26-25(32)28(16-22-9-6-12-31-
22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-5,7-8,10-11,13-14,
17,22H,6,9,12,15-16H2,1-2H3,(H,26,32)(H,27,29)/t17-,22-/m0/s1/f/h26-27H
