2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H21N3O2S — CID 1369862

IUPAC2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccn2)CCCC3)c1
InChIInChI=1S/C22H21N3O2S/c1-14-7-6-8-15(13-14)20(26)25-22-19(16-9-2-3-10-17(16)28-22)21(27)24-18-11-4-5-12-23-18/h4-8,11-13H,2-3,9-10H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyHHXNTJDFJZSLQF-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.83
Rot. Bonds4

About 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1369862) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1369862
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccn2)CCCC3)c1
InChIInChI=1S/C22H21N3O2S/c1-14-7-6-8-15(13-14)20(26)25-22-19(16-9-2-3-10-17(16)28-22)21(27)24-18-11-4-5-12-23-18/h4-8,11-13H,2-3,9-10H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyHHXNTJDFJZSLQF-UHFFFAOYSA-N
XLogP4.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-benzamido-N-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1268401
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2872021
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3824895
N-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474999

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1369862) is 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccn2)CCCC3)c1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HHXNTJDFJZSLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14-7-6-8-15(13-14)20(26)25-22-19(16-9-2-3-10-17(16)28-22)21(27)24-18-11-4-5-12-23-18/h4-8,11-13H,2-3,9-10H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1369862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).