N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H29N3O6S2 — CID 71244041

IUPACN-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc3c2CCCC3)cc1
InChIInChI=1S/C27H29N3O6S2/c1-35-20-11-9-19(10-12-20)28-26(32)24-22-7-2-3-8-23(22)37-27(24)29-25(31)18-5-4-6-21(17-18)38(33,34)30-13-15-36-16-14-30/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,28,32)(H,29,31)
InChIKeyOQCYUPNTEULYKK-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.16
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 71244041) has the molecular formula C27H29N3O6S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID71244041
Molecular FormulaC27H29N3O6S2
Molecular Weight555.68 g/mol
Exact Mass555.15
IUPAC NameN-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc3c2CCCC3)cc1
InChIInChI=1S/C27H29N3O6S2/c1-35-20-11-9-19(10-12-20)28-26(32)24-22-7-2-3-8-23(22)37-27(24)29-25(31)18-5-4-6-21(17-18)38(33,34)30-13-15-36-16-14-30/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,28,32)(H,29,31)
InChIKeyOQCYUPNTEULYKK-UHFFFAOYSA-N
XLogP4.16
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924
N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697981
N'-[2-(4-methoxyphenyl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 43002307
N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6618024
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
CID 123184223
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2331780

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 71244041) is N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc3c2CCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OQCYUPNTEULYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S2/c1-35-20-11-9-19(10-12-20)28-26(32)24-22-7-2-3-8-23(22)37-27(24)29-25(31)18-5-4-6-21(17-18)38(33,34)30-13-15-36-16-14-30/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71244041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).