2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C17H15ClN2OS — CID 95970180

IUPAC2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESN#Cc1c(NC(=O)CCl)sc2c1CC[C@@H](c1ccccc1)C2
InChIInChI=1S/C17H15ClN2OS/c18-9-16(21)20-17-14(10-19)13-7-6-12(8-15(13)22-17)11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,20,21)/t12-/m1/s1
InChIKeyVHXORCUCQFTNBZ-GFCCVEGCSA-N
MW330.84 g/mol
LogP4.07
Rot. Bonds3

About 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 95970180) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID95970180
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESN#Cc1c(NC(=O)CCl)sc2c1CC[C@@H](c1ccccc1)C2
InChIInChI=1S/C17H15ClN2OS/c18-9-16(21)20-17-14(10-19)13-7-6-12(8-15(13)22-17)11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,20,21)/t12-/m1/s1
InChIKeyVHXORCUCQFTNBZ-GFCCVEGCSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide with MolForge

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Related Compounds

methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359
3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 23746195
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
CID 23889098
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 22782159
4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292197
[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23742511
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 95970180) is 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is N#Cc1c(NC(=O)CCl)sc2c1CC[C@@H](c1ccccc1)C2.
What is the InChIKey of 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is VHXORCUCQFTNBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c18-9-16(21)20-17-14(10-19)13-7-6-12(8-15(13)22-17)11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,20,21)/t12-/m1/s1.
What are the key properties of 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 330.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 95970180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).