[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate

C19H18N2O3S — CID 1186333

IUPAC[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-12(22)24-17(13-7-3-2-4-8-13)18(23)21-19-15(11-20)14-9-5-6-10-16(14)25-19/h2-4,7-8,17H,5-6,9-10H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJQANAUKZZDFDDI-KRWDZBQOSA-N
MW354.43 g/mol
LogP3.74
Rot. Bonds4

About [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 1186333) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
PubChem CID1186333
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-12(22)24-17(13-7-3-2-4-8-13)18(23)21-19-15(11-20)14-9-5-6-10-16(14)25-19/h2-4,7-8,17H,5-6,9-10H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJQANAUKZZDFDDI-KRWDZBQOSA-N
XLogP3.74
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate with MolForge

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Related Compounds

2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 7027396
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393437
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate (CID 1186333) is [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1.
What is the InChIKey of [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is JQANAUKZZDFDDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12(22)24-17(13-7-3-2-4-8-13)18(23)21-19-15(11-20)14-9-5-6-10-16(14)25-19/h2-4,7-8,17H,5-6,9-10H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 354.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 1186333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).