8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C33H25ClN2O5S — CID 22786649

IUPAC8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C33H25ClN2O5S/c1-41-28-18-15-23(19-27(28)34)36-32(38)30(21-7-3-2-4-8-21)42-24-16-13-22(14-17-24)35-31(37)25-11-5-9-20-10-6-12-26(29(20)25)33(39)40/h2-19,30H,1H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyLHEXDOKAHNOKCU-UHFFFAOYSA-N
MW597.09 g/mol
LogP7.92
Rot. Bonds9

About 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786649) has the molecular formula C33H25ClN2O5S and a molecular weight of 597.09 g/mol. Its IUPAC name is 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786649
Molecular FormulaC33H25ClN2O5S
Molecular Weight597.09 g/mol
Exact Mass596.12
IUPAC Name8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C33H25ClN2O5S/c1-41-28-18-15-23(19-27(28)34)36-32(38)30(21-7-3-2-4-8-21)42-24-16-13-22(14-17-24)35-31(37)25-11-5-9-20-10-6-12-26(29(20)25)33(39)40/h2-19,30H,1H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyLHEXDOKAHNOKCU-UHFFFAOYSA-N
XLogP7.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786624
8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786645
8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786655
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
8-[[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897522
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897508
8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786618

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786649) is 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is LHEXDOKAHNOKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN2O5S/c1-41-28-18-15-23(19-27(28)34)36-32(38)30(21-7-3-2-4-8-21)42-24-16-13-22(14-17-24)35-31(37)25-11-5-9-20-10-6-12-26(29(20)25)33(39)40/h2-19,30H,1H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 597.09 g/mol, XLogP of 7.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).