2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C29H18Cl4N2O7S — CID 18896113

IUPAC2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)ccc1O
InChIInChI=1S/C29H18Cl4N2O7S/c30-21-19(20(29(41)42)22(31)24(33)23(21)32)26(37)34-14-7-4-8-16(11-14)43-25(13-5-2-1-3-6-13)27(38)35-15-9-10-18(36)17(12-15)28(39)40/h1-12,25,36H,(H,34,37)(H,35,38)(H,39,40)(H,41,42)
InChIKeyQYXFCHLUVAWDIU-UHFFFAOYSA-N
MW680.35 g/mol
LogP8.13
Rot. Bonds9

About 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18896113) has the molecular formula C29H18Cl4N2O7S and a molecular weight of 680.35 g/mol. Its IUPAC name is 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID18896113
Molecular FormulaC29H18Cl4N2O7S
Molecular Weight680.35 g/mol
Exact Mass677.96
IUPAC Name2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)ccc1O
InChIInChI=1S/C29H18Cl4N2O7S/c30-21-19(20(29(41)42)22(31)24(33)23(21)32)26(37)34-14-7-4-8-16(11-14)43-25(13-5-2-1-3-6-13)27(38)35-15-9-10-18(36)17(12-15)28(39)40/h1-12,25,36H,(H,34,37)(H,35,38)(H,39,40)(H,41,42)
InChIKeyQYXFCHLUVAWDIU-UHFFFAOYSA-N
XLogP8.13
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.35
LogP ≤ 58.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
2,3,4,5-tetrachloro-6-[[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896092
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896093
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
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
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896086
2-[[3-[2-(5-carboxy-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896112
5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18896113) is 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1cc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)ccc1O.
What is the InChIKey of 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is QYXFCHLUVAWDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl4N2O7S/c30-21-19(20(29(41)42)22(31)24(33)23(21)32)26(37)34-14-7-4-8-16(11-14)43-25(13-5-2-1-3-6-13)27(38)35-15-9-10-18(36)17(12-15)28(39)40/h1-12,25,36H,(H,34,37)(H,35,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 680.35 g/mol, XLogP of 8.13, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18896113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).