N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H27N3O4S2 — CID 55380644

IUPACN-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2cccc(NC(=O)c3cccs3)c2)sc2c1CCCC2
InChIInChI=1S/C25H27N3O4S2/c1-32-13-6-12-26-24(31)21-18-9-2-3-10-19(18)34-25(21)28-22(29)16-7-4-8-17(15-16)27-23(30)20-11-5-14-33-20/h4-5,7-8,11,14-15H,2-3,6,9-10,12-13H2,1H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyJFPCOTWYONCLRR-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.96
Rot. Bonds9

About N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55380644) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID55380644
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC NameN-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2cccc(NC(=O)c3cccs3)c2)sc2c1CCCC2
InChIInChI=1S/C25H27N3O4S2/c1-32-13-6-12-26-24(31)21-18-9-2-3-10-19(18)34-25(21)28-22(29)16-7-4-8-17(15-16)27-23(30)20-11-5-14-33-20/h4-5,7-8,11,14-15H,2-3,6,9-10,12-13H2,1H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyJFPCOTWYONCLRR-UHFFFAOYSA-N
XLogP4.96
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966117
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539936
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697892
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911165
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
2-[(2-bromo-4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46823524
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-2-carboxamide
CID 31966137
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55380644) is N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)c2cccc(NC(=O)c3cccs3)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JFPCOTWYONCLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-32-13-6-12-26-24(31)21-18-9-2-3-10-19(18)34-25(21)28-22(29)16-7-4-8-17(15-16)27-23(30)20-11-5-14-33-20/h4-5,7-8,11,14-15H,2-3,6,9-10,12-13H2,1H3,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55380644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).