N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H22N2O4S3 — CID 35539936

IUPACN-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C17H22N2O4S3/c1-23-10-5-9-18-16(20)15-12-6-2-3-7-13(12)25-17(15)19-26(21,22)14-8-4-11-24-14/h4,8,11,19H,2-3,5-7,9-10H2,1H3,(H,18,20)
InChIKeyUSAJZMTZKBAKDJ-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.26
Rot. Bonds8

About N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 35539936) has the molecular formula C17H22N2O4S3 and a molecular weight of 414.57 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID35539936
Molecular FormulaC17H22N2O4S3
Molecular Weight414.57 g/mol
Exact Mass414.07
IUPAC NameN-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C17H22N2O4S3/c1-23-10-5-9-18-16(20)15-12-6-2-3-7-13(12)25-17(15)19-26(21,22)14-8-4-11-24-14/h4,8,11,19H,2-3,5-7,9-10H2,1H3,(H,18,20)
InChIKeyUSAJZMTZKBAKDJ-UHFFFAOYSA-N
XLogP3.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_F(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55380644
2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110826363
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966575
N-(3-methoxypropyl)-2-[(2-methylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78802000
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-2-carboxamide
CID 31966137

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 35539936) is N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2.
What is the InChIKey of N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is USAJZMTZKBAKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S3/c1-23-10-5-9-18-16(20)15-12-6-2-3-7-13(12)25-17(15)19-26(21,22)14-8-4-11-24-14/h4,8,11,19H,2-3,5-7,9-10H2,1H3,(H,18,20).
What are the key properties of N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 35539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).