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

C29H24N2O6S — CID 22786498

IUPAC8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1
InChIInChI=1S/C29H24N2O6S/c1-17(26(32)31-24-12-4-3-9-21(24)29(36)37-2)38-20-15-13-19(14-16-20)30-27(33)22-10-5-7-18-8-6-11-23(25(18)22)28(34)35/h3-17H,1-2H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyWBTQBWIKIKNDHH-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.70
Rot. Bonds8

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

8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786498) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786498
Molecular FormulaC29H24N2O6S
Molecular Weight528.59 g/mol
Exact Mass528.14
IUPAC Name8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1
InChIInChI=1S/C29H24N2O6S/c1-17(26(32)31-24-12-4-3-9-21(24)29(36)37-2)38-20-15-13-19(14-16-20)30-27(33)22-10-5-7-18-8-6-11-23(25(18)22)28(34)35/h3-17H,1-2H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyWBTQBWIKIKNDHH-UHFFFAOYSA-N
XLogP5.70
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786469
8-[[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786490
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897310
8-[[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786463
8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786474
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785194
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786498) is 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1.
What is the InChIKey of 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is WBTQBWIKIKNDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-17(26(32)31-24-12-4-3-9-21(24)29(36)37-2)38-20-15-13-19(14-16-20)30-27(33)22-10-5-7-18-8-6-11-23(25(18)22)28(34)35/h3-17H,1-2H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).