2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide

C23H21N3OS2 — CID 18894623

IUPAC2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
SMILESN#Cc1c(NC(=O)C(Sc2cccc(N)c2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H21N3OS2/c24-14-19-18-11-4-5-12-20(18)29-23(19)26-22(27)21(15-7-2-1-3-8-15)28-17-10-6-9-16(25)13-17/h1-3,6-10,13,21H,4-5,11-12,25H2,(H,26,27)
InChIKeyCGRZOZJVIBWPMW-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.55
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide

2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide (PubChem CID 18894623) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
PubChem CID18894623
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
SMILESN#Cc1c(NC(=O)C(Sc2cccc(N)c2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H21N3OS2/c24-14-19-18-11-4-5-12-20(18)29-23(19)26-22(27)21(15-7-2-1-3-8-15)28-17-10-6-9-16(25)13-17/h1-3,6-10,13,21H,4-5,11-12,25H2,(H,26,27)
InChIKeyCGRZOZJVIBWPMW-UHFFFAOYSA-N
XLogP5.55
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide with MolForge

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Related Compounds

(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)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911181
ethyl 2-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18894629
2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3268268
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
CID 1186333
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18909731
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18909489

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide (CID 18894623) is 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide is N#Cc1c(NC(=O)C(Sc2cccc(N)c2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
The InChIKey is CGRZOZJVIBWPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c24-14-19-18-11-4-5-12-20(18)29-23(19)26-22(27)21(15-7-2-1-3-8-15)28-17-10-6-9-16(25)13-17/h1-3,6-10,13,21H,4-5,11-12,25H2,(H,26,27).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide has a molecular weight of 419.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide is sourced from PubChem (CID 18894623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).