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

C17H15ClN2OS — CID 71300013

IUPAC2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
SMILESN#Cc1c(NC(=O)C(Cl)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H15ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)20-17-13(10-19)12-8-4-5-9-14(12)22-17/h1-3,6-7,15H,4-5,8-9H2,(H,20,21)
InChIKeyUZVKNRBBENBHMV-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.42
Rot. Bonds3

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

2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide (PubChem CID 71300013) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
PubChem CID71300013
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
SMILESN#Cc1c(NC(=O)C(Cl)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H15ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)20-17-13(10-19)12-8-4-5-9-14(12)22-17/h1-3,6-7,15H,4-5,8-9H2,(H,20,21)
InChIKeyUZVKNRBBENBHMV-UHFFFAOYSA-N
XLogP4.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
CID 1186333
(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
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 18894623
N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 3142690
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
The IUPAC name of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide (CID 71300013) is 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
The canonical SMILES for 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide is N#Cc1c(NC(=O)C(Cl)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
The InChIKey is UZVKNRBBENBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)20-17-13(10-19)12-8-4-5-9-14(12)22-17/h1-3,6-7,15H,4-5,8-9H2,(H,20,21).
What are the key properties of 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide?
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide has a molecular weight of 330.84 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide is sourced from PubChem (CID 71300013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).