2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C19H22N2O4S2 — CID 22582909

IUPAC2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1
InChIInChI=1S/C19H22N2O4S2/c1-12-7-9-13(10-8-12)27(24,25)11-3-6-16(22)21-19-17(18(20)23)14-4-2-5-15(14)26-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyODOFPTDBODXEGG-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.84
Rot. Bonds7

About 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 22582909) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID22582909
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1
InChIInChI=1S/C19H22N2O4S2/c1-12-7-9-13(10-8-12)27(24,25)11-3-6-16(22)21-19-17(18(20)23)14-4-2-5-15(14)26-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyODOFPTDBODXEGG-UHFFFAOYSA-N
XLogP2.84
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2078242
6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 29151532
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4796157
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502384
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19202134
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 22582909) is 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is ODOFPTDBODXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-12-7-9-13(10-8-12)27(24,25)11-3-6-16(22)21-19-17(18(20)23)14-4-2-5-15(14)26-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 22582909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).