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

C33H23ClN2O6S — CID 22786645

IUPAC8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)ccc1Cl
InChIInChI=1S/C33H23ClN2O6S/c34-27-17-14-22(18-26(27)33(41)42)36-31(38)29(20-6-2-1-3-7-20)43-23-15-12-21(13-16-23)35-30(37)24-10-4-8-19-9-5-11-25(28(19)24)32(39)40/h1-18,29H,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyJHSGBMUSMHHLBQ-UHFFFAOYSA-N
MW611.08 g/mol
LogP7.61
Rot. Bonds9

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

8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786645) has the molecular formula C33H23ClN2O6S and a molecular weight of 611.08 g/mol. Its IUPAC name is 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786645
Molecular FormulaC33H23ClN2O6S
Molecular Weight611.08 g/mol
Exact Mass610.10
IUPAC Name8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)ccc1Cl
InChIInChI=1S/C33H23ClN2O6S/c34-27-17-14-22(18-26(27)33(41)42)36-31(38)29(20-6-2-1-3-7-20)43-23-15-12-21(13-16-23)35-30(37)24-10-4-8-19-9-5-11-25(28(19)24)32(39)40/h1-18,29H,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyJHSGBMUSMHHLBQ-UHFFFAOYSA-N
XLogP7.61
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.08
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786655
8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786624
8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786618
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786596
8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897508
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785348
8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785173
8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628
8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897556

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786645) is 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)ccc1Cl.
What is the InChIKey of 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is JHSGBMUSMHHLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN2O6S/c34-27-17-14-22(18-26(27)33(41)42)36-31(38)29(20-6-2-1-3-7-20)43-23-15-12-21(13-16-23)35-30(37)24-10-4-8-19-9-5-11-25(28(19)24)32(39)40/h1-18,29H,(H,35,37)(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 611.08 g/mol, XLogP of 7.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).