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

C33H25N3O5S — CID 18897551

IUPAC8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESNC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)c1ccccc1
InChIInChI=1S/C33H25N3O5S/c34-30(37)24-15-4-5-18-27(24)36-32(39)29(21-9-2-1-3-10-21)42-23-14-8-13-22(19-23)35-31(38)25-16-6-11-20-12-7-17-26(28(20)25)33(40)41/h1-19,29H,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)
InChIKeyDXGXYEUCWHENGF-UHFFFAOYSA-N
MW575.65 g/mol
LogP6.36
Rot. Bonds9

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

8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897551) has the molecular formula C33H25N3O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18897551
Molecular FormulaC33H25N3O5S
Molecular Weight575.65 g/mol
Exact Mass575.15
IUPAC Name8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESNC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)c1ccccc1
InChIInChI=1S/C33H25N3O5S/c34-30(37)24-15-4-5-18-27(24)36-32(39)29(21-9-2-1-3-10-21)42-23-14-8-13-22(19-23)35-31(38)25-16-6-11-20-12-7-17-26(28(20)25)33(40)41/h1-19,29H,(H2,34,37)(H,35,38)(H,36,39)(H,40,41)
InChIKeyDXGXYEUCWHENGF-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

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Related Compounds

8-[[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897508
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786655
8-[[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897522
8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897556
2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18905531
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895607
2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18907835
8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786645
8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895535
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897551) is 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is NC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)c1ccccc1.
What is the InChIKey of 8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is DXGXYEUCWHENGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O5S/c34-30(37)24-15-4-5-18-27(24)36-32(39)29(21-9-2-1-3-10-21)42-23-14-8-13-22(19-23)35-31(38)25-16-6-11-20-12-7-17-26(28(20)25)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-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[2-(2-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-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).