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ZINC00879525 ethyl,(6S)-6-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)am

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摘 要:ZINC00879525 ethyl,(6S)-6-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,5,6,,7-tetrahydro-1-benzothiophene-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CSC3=NC=CC=N3,Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)CS
[Synonyms]
ZINC00879525
[Structure]
ZINC00879525 ethyl,(6S)-6-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)am

[ Properties Computed from Structure]
Molecular Weight391.50764 [g/mol]
Molecular FormulaC18H21N3O3S2
XLogP2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass391.102433
MonoIsotopic Mass391.102433
Topological Polar Surface Area81.2
Heavy Atom Count26
Formal Charge0
Complexity502
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(6S)-6-methyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CSC3=NC=CC=N3
Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)CSC3=NC=CC=N3
InChI: InChI=1/C18H21N3O3S2/c1-3-24-17(23)15-12-6-5-11(2)9-13(12)26-16(15)21-14
(22)10-25-18-19-7-4-8-20-18/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,21,
22)/t11-/m0/s1/f/h21H

 
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