(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H24N2O5S2 — CID 11341167

IUPAC(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H24N2O5S2/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
InChIKeyKTPPMBHIIFQYFZ-DEOSSOPVSA-N
MW508.62 g/mol
LogP5.21
Rot. Bonds8

About (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11341167) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11341167
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Name(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H24N2O5S2/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
InChIKeyKTPPMBHIIFQYFZ-DEOSSOPVSA-N
XLogP5.21
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714126
(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11250273
N-[4-(difluoromethylsulfonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27990410
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 42022646
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788408
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
CID 53464760
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55379359
N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
CID 22612941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11341167) is (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is KTPPMBHIIFQYFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11341167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).