[Synonyms]
ASN 03367076
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-(4-ethoxyphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-
(pyridin-3-ylmethyl)thiourea
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)N(CC2=CN=CC=C2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C26H26N4O3S/c1-3-33-22-8-6-21(7-9-22)28-26(34)30(16-18-5-4-12-
27-15-18)17-20-13-19-14-23(32-2)10-11-24(19)29-25(20)31/h4-15H,3,
16-17H2,1-2H3,(H,28,34)(H,29,31)/f/h28-29H
ASN 03367076
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 474.57464 [g/mol] |
| Molecular Formula | C26H26N4O3S |
| XLogP | 2.9 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 8 |
| Tautomer Count | 4 |
| Exact Mass | 474.172561 |
| MonoIsotopic Mass | 474.172561 |
| Topological Polar Surface Area | 75.7 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 725 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| 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: 3-(4-ethoxyphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-
(pyridin-3-ylmethyl)thiourea
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)N(CC2=CN=CC=C2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C26H26N4O3S/c1-3-33-22-8-6-21(7-9-22)28-26(34)30(16-18-5-4-12-
27-15-18)17-20-13-19-14-23(32-2)10-11-24(19)29-25(20)31/h4-15H,3,
16-17H2,1-2H3,(H,28,34)(H,29,31)/f/h28-29H
