3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide

C28H34N4O4S — CID 146284145

IUPAC3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1cccc(C3CNC(=O)C3)c1)CC2
InChIInChI=1S/C28H34N4O4S/c1-2-3-11-29-27(36)24-21-13-18(9-10-22(21)37-28(24)32-25(34)16-7-8-16)26(35)31-20-6-4-5-17(12-20)19-14-23(33)30-15-19/h4-6,12,16,18-19H,2-3,7-11,13-15H2,1H3,(H,29,36)(H,30,33)(H,31,35)(H,32,34)
InChIKeyDFQYMJIUOYTWRE-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.97
Rot. Bonds9

About 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide

3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide (PubChem CID 146284145) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
PubChem CID146284145
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1cccc(C3CNC(=O)C3)c1)CC2
InChIInChI=1S/C28H34N4O4S/c1-2-3-11-29-27(36)24-21-13-18(9-10-22(21)37-28(24)32-25(34)16-7-8-16)26(35)31-20-6-4-5-17(12-20)19-14-23(33)30-15-19/h4-6,12,16,18-19H,2-3,7-11,13-15H2,1H3,(H,29,36)(H,30,33)(H,31,35)(H,32,34)
InChIKeyDFQYMJIUOYTWRE-UHFFFAOYSA-N
XLogP3.97
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide with MolForge

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Related Compounds

3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284062
N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284565
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146278801
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
2-methyl-N-[3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]cyclopentene-1-carboxamide
CID 164641385
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173
2-(butanoylamino)-3-N-butyl-5-N-[2-(4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284097
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[(3R)-5-oxopyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278604
4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149868
4-(4-fluorophenyl)-5-methyl-N-[3-(5-oxopyrrolidin-3-yl)phenyl]thiophene-2-carboxamide
CID 119042722
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The IUPAC name of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide (CID 146284145) is 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide.
What is the SMILES notation for 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The canonical SMILES for 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide is CCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1cccc(C3CNC(=O)C3)c1)CC2.
What is the InChIKey of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The InChIKey is DFQYMJIUOYTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-2-3-11-29-27(36)24-21-13-18(9-10-22(21)37-28(24)32-25(34)16-7-8-16)26(35)31-20-6-4-5-17(12-20)19-14-23(33)30-15-19/h4-6,12,16,18-19H,2-3,7-11,13-15H2,1H3,(H,29,36)(H,30,33)(H,31,35)(H,32,34).
What are the key properties of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide has a molecular weight of 522.67 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide is sourced from PubChem (CID 146284145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).