2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H22N2O3S — CID 2251568

IUPAC2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C23H22N2O3S/c1-28-17-13-11-16(12-14-17)24-22(27)20-18-9-5-6-10-19(18)29-23(20)25-21(26)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,27)(H,25,26)
InChIKeyCABMSFDIKFYYDR-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.14
Rot. Bonds5

About 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2251568) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2251568
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C23H22N2O3S/c1-28-17-13-11-16(12-14-17)24-22(27)20-18-9-5-6-10-19(18)29-23(20)25-21(26)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,27)(H,25,26)
InChIKeyCABMSFDIKFYYDR-UHFFFAOYSA-N
XLogP5.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6618024
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71244041
N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5140977
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
N-methyl-2-[(4-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1157522
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3991433

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2251568) is 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1.
What is the InChIKey of 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CABMSFDIKFYYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-28-17-13-11-16(12-14-17)24-22(27)20-18-9-5-6-10-19(18)29-23(20)25-21(26)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2251568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).