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

C17H15ClN2OS — CID 7090544

IUPAC2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESC[C@@H]1CCc2sc(NC(=O)c3ccccc3Cl)c(C#N)c2C1
InChIInChI=1S/C17H15ClN2OS/c1-10-6-7-15-12(8-10)13(9-19)17(22-15)20-16(21)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyCDKZGPIJSJHKFA-SNVBAGLBSA-N
MW330.84 g/mol
LogP4.65
Rot. Bonds2

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

2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 7090544) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID7090544
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESC[C@@H]1CCc2sc(NC(=O)c3ccccc3Cl)c(C#N)c2C1
InChIInChI=1S/C17H15ClN2OS/c1-10-6-7-15-12(8-10)13(9-19)17(22-15)20-16(21)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyCDKZGPIJSJHKFA-SNVBAGLBSA-N
XLogP4.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-chloro-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)benzamide
CID 19226463
(5S)-2-[(2-chlorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090879
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090561
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090560
2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 51389710
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 7578441
5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
CID 7090963
N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
CID 3417750
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 7090544) is 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is C[C@@H]1CCc2sc(NC(=O)c3ccccc3Cl)c(C#N)c2C1.
What is the InChIKey of 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is CDKZGPIJSJHKFA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-10-6-7-15-12(8-10)13(9-19)17(22-15)20-16(21)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 330.84 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 7090544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).