2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H35N3O5S2 — CID 110827853

IUPAC2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1
InChIInChI=1S/C25H35N3O5S2/c1-4-28(5-2)35(31,32)19-13-11-18(12-14-19)21(29)17-27-25-23(24(30)26-15-8-16-33-3)20-9-6-7-10-22(20)34-25/h11-14,27H,4-10,15-17H2,1-3H3,(H,26,30)
InChIKeyHXPZXHVRAJZTDO-UHFFFAOYSA-N
MW521.71 g/mol
LogP3.72
Rot. Bonds13

About 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 110827853) has the molecular formula C25H35N3O5S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID110827853
Molecular FormulaC25H35N3O5S2
Molecular Weight521.71 g/mol
Exact Mass521.20
IUPAC Name2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1
InChIInChI=1S/C25H35N3O5S2/c1-4-28(5-2)35(31,32)19-13-11-18(12-14-19)21(29)17-27-25-23(24(30)26-15-8-16-33-3)20-9-6-7-10-22(20)34-25/h11-14,27H,4-10,15-17H2,1-3H3,(H,26,30)
InChIKeyHXPZXHVRAJZTDO-UHFFFAOYSA-N
XLogP3.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110830452
N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110828950
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23884284
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23964322
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
N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539936
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966117
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 110827853) is 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1.
What is the InChIKey of 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HXPZXHVRAJZTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S2/c1-4-28(5-2)35(31,32)19-13-11-18(12-14-19)21(29)17-27-25-23(24(30)26-15-8-16-33-3)20-9-6-7-10-22(20)34-25/h11-14,27H,4-10,15-17H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 521.71 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 110827853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).