(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H21ClN2O3S — CID 1037713

IUPAC(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C22H21ClN2O3S/c1-13-8-9-16-18(11-13)29-22(25-20(26)15-6-2-3-7-17(15)23)19(16)21(27)24-12-14-5-4-10-28-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,27)(H,25,26)/t13-/m0/s1
InChIKeyLZCQTNGEQZKHIJ-ZDUSSCGKSA-N
MW428.94 g/mol
LogP5.30
Rot. Bonds5

About (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1037713) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1037713
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C22H21ClN2O3S/c1-13-8-9-16-18(11-13)29-22(25-20(26)15-6-2-3-7-17(15)23)19(16)21(27)24-12-14-5-4-10-28-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,27)(H,25,26)/t13-/m0/s1
InChIKeyLZCQTNGEQZKHIJ-ZDUSSCGKSA-N
XLogP5.30
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524283
(6R)-2-[(2-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2267194
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
4-[[6-ethyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377532
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
N-[(6S)-3-(diethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1002857
(5S)-2-[(2-chlorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090879
2-benzamido-N-(2-hydroxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3371781
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764
(6S)-2-[(2-methoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474919
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1037713) is (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1.
What is the InChIKey of (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LZCQTNGEQZKHIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-13-8-9-16-18(11-13)29-22(25-20(26)15-6-2-3-7-17(15)23)19(16)21(27)24-12-14-5-4-10-28-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,27)(H,25,26)/t13-/m0/s1.
What are the key properties of (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1037713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).