2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid

C26H20N2O5S2 — CID 18906397

IUPAC2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)c1cccs1
InChIInChI=1S/C26H20N2O5S2/c29-21-12-11-18(15-20(21)26(32)33)28-25(31)23(16-6-2-1-3-7-16)35-19-9-4-8-17(14-19)27-24(30)22-10-5-13-34-22/h1-15,23,29H,(H,27,30)(H,28,31)(H,32,33)
InChIKeyWNSSMCDFNBJKEK-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.88
Rot. Bonds8

About 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid

2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 18906397) has the molecular formula C26H20N2O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID18906397
Molecular FormulaC26H20N2O5S2
Molecular Weight504.59 g/mol
Exact Mass504.08
IUPAC Name2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)c1cccs1
InChIInChI=1S/C26H20N2O5S2/c29-21-12-11-18(15-20(21)26(32)33)28-25(31)23(16-6-2-1-3-7-16)35-19-9-4-8-17(14-19)27-24(30)22-10-5-13-34-22/h1-15,23,29H,(H,27,30)(H,28,31)(H,32,33)
InChIKeyWNSSMCDFNBJKEK-UHFFFAOYSA-N
XLogP5.88
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906343
5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18894447
5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18897265
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906340
5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 19311638

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid (CID 18906397) is 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)c1cccs1.
What is the InChIKey of 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is WNSSMCDFNBJKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S2/c29-21-12-11-18(15-20(21)26(32)33)28-25(31)23(16-6-2-1-3-7-16)35-19-9-4-8-17(14-19)27-24(30)22-10-5-13-34-22/h1-15,23,29H,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 504.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 18906397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).