4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid

C37H31NO6S2 — CID 147580532

IUPAC4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESO=C(CCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C37H31NO6S2/c39-33(6-4-22-46(41,42)43)27-11-9-25(10-12-27)23-32(26-13-15-29(16-14-26)36-8-3-21-45-36)37(40)38-31-19-17-28(18-20-31)35-24-30-5-1-2-7-34(30)44-35/h1-3,5,7-21,24,32H,4,6,22-23H2,(H,38,40)(H,41,42,43)
InChIKeyFWIFWHPHRFKCAR-UHFFFAOYSA-N
MW649.79 g/mol
LogP8.64
Rot. Bonds12

About 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 147580532) has the molecular formula C37H31NO6S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid
PubChem CID147580532
Molecular FormulaC37H31NO6S2
Molecular Weight649.79 g/mol
Exact Mass649.16
IUPAC Name4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESO=C(CCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C37H31NO6S2/c39-33(6-4-22-46(41,42)43)27-11-9-25(10-12-27)23-32(26-13-15-29(16-14-26)36-8-3-21-45-36)37(40)38-31-19-17-28(18-20-31)35-24-30-5-1-2-7-34(30)44-35/h1-3,5,7-21,24,32H,4,6,22-23H2,(H,38,40)(H,41,42,43)
InChIKeyFWIFWHPHRFKCAR-UHFFFAOYSA-N
XLogP8.64
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2S)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 153074511
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147504552
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866790
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 152948955
4-[(2R)-3-[4-(1-benzofuran-2-yl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoic acid
CID 67766199
N-[4-(1-benzofuran-2-yl)phenyl]-2-(4-cyclohexylphenyl)-3-phenylpropanamide
CID 141212176
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid
CID 88867447
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 163584268
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894
4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 157426877
4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 158054835

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 147580532) is 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid is O=C(CCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid?
The InChIKey is FWIFWHPHRFKCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO6S2/c39-33(6-4-22-46(41,42)43)27-11-9-25(10-12-27)23-32(26-13-15-29(16-14-26)36-8-3-21-45-36)37(40)38-31-19-17-28(18-20-31)35-24-30-5-1-2-7-34(30)44-35/h1-3,5,7-21,24,32H,4,6,22-23H2,(H,38,40)(H,41,42,43).
What are the key properties of 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid?
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 649.79 g/mol, XLogP of 8.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-3-oxo-2-(4-thiophen-2-ylphenyl)propyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 147580532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).