2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H24N2O4S2 — CID 41273391

IUPAC2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C20H24N2O4S2/c1-13-8-10-14(11-9-13)28(25,26)12-4-7-17(23)22-20-18(19(21)24)15-5-2-3-6-16(15)27-20/h8-11H,2-7,12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyMCNDBDOJWMYCIT-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.23
Rot. Bonds7

About 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41273391) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID41273391
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C20H24N2O4S2/c1-13-8-10-14(11-9-13)28(25,26)12-4-7-17(23)22-20-18(19(21)24)15-5-2-3-6-16(15)27-20/h8-11H,2-7,12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyMCNDBDOJWMYCIT-UHFFFAOYSA-N
XLogP3.23
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
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
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4796157
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502384
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18586174
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41273391) is 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MCNDBDOJWMYCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-13-8-10-14(11-9-13)28(25,26)12-4-7-17(23)22-20-18(19(21)24)15-5-2-3-6-16(15)27-20/h8-11H,2-7,12H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 3.23, 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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41273391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).