8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C30H26N2O6S — CID 18897301

IUPAC8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1
InChIInChI=1S/C30H26N2O6S/c1-3-38-30(37)20-13-15-21(16-14-20)31-27(33)18(2)39-23-10-6-9-22(17-23)32-28(34)24-11-4-7-19-8-5-12-25(26(19)24)29(35)36/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyJLSAMBSQGNAGSA-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.09
Rot. Bonds9

About 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897301) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18897301
Molecular FormulaC30H26N2O6S
Molecular Weight542.61 g/mol
Exact Mass542.15
IUPAC Name8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1
InChIInChI=1S/C30H26N2O6S/c1-3-38-30(37)20-13-15-21(16-14-20)31-27(33)18(2)39-23-10-6-9-22(17-23)32-28(34)24-11-4-7-19-8-5-12-25(26(19)24)29(35)36/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyJLSAMBSQGNAGSA-UHFFFAOYSA-N
XLogP6.09
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897310
8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897418
8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422
8-[[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786490
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786498
8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786469
8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786474
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19305626
ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23100860

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897301) is 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1.
What is the InChIKey of 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is JLSAMBSQGNAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-3-38-30(37)20-13-15-21(16-14-20)31-27(33)18(2)39-23-10-6-9-22(17-23)32-28(34)24-11-4-7-19-8-5-12-25(26(19)24)29(35)36/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 542.61 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).