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

C33H25N3O5S — CID 22786655

IUPAC8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESNC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H25N3O5S/c34-30(37)22-12-14-23(15-13-22)36-32(39)29(21-6-2-1-3-7-21)42-25-18-16-24(17-19-25)35-31(38)26-10-4-8-20-9-5-11-27(28(20)26)33(40)41/h1-19,29H,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)
InChIKeyJZRABJUMJIASBG-UHFFFAOYSA-N
MW575.65 g/mol
LogP6.36
Rot. Bonds9

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

8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786655) has the molecular formula C33H25N3O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786655
Molecular FormulaC33H25N3O5S
Molecular Weight575.65 g/mol
Exact Mass575.15
IUPAC Name8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESNC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H25N3O5S/c34-30(37)22-12-14-23(15-13-22)36-32(39)29(21-6-2-1-3-7-21)42-25-18-16-24(17-19-25)35-31(38)26-10-4-8-20-9-5-11-27(28(20)26)33(40)41/h1-19,29H,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)
InChIKeyJZRABJUMJIASBG-UHFFFAOYSA-N
XLogP6.36
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786645
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897551
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-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785173
2-[[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785363
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
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
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-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786655) is 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is NC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1.
What is the InChIKey of 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is JZRABJUMJIASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O5S/c34-30(37)22-12-14-23(15-13-22)36-32(39)29(21-6-2-1-3-7-21)42-25-18-16-24(17-19-25)35-31(38)26-10-4-8-20-9-5-11-27(28(20)26)33(40)41/h1-19,29H,(H2,34,37)(H,35,38)(H,36,39)(H,40,41).
What are the key properties of 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 575.65 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).