8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C28H24N2O4S — CID 18897360

IUPAC8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCc1cccc(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c1C
InChIInChI=1S/C28H24N2O4S/c1-17-7-3-14-24(18(17)2)30-25(31)16-35-21-11-6-10-20(15-21)29-27(32)22-12-4-8-19-9-5-13-23(26(19)22)28(33)34/h3-15H,16H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyZDMNXCZVCRFDQM-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.14
Rot. Bonds7

About 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897360) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18897360
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCc1cccc(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c1C
InChIInChI=1S/C28H24N2O4S/c1-17-7-3-14-24(18(17)2)30-25(31)16-35-21-11-6-10-20(15-21)29-27(32)22-12-4-8-19-9-5-13-23(26(19)22)28(33)34/h3-15H,16H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyZDMNXCZVCRFDQM-UHFFFAOYSA-N
XLogP6.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

8-[[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897382
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
8-[[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897372
8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898946
8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897403
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784
8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
N-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903036
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786534

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897360) is 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is Cc1cccc(NC(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c1C.
What is the InChIKey of 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is ZDMNXCZVCRFDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-17-7-3-14-24(18(17)2)30-25(31)16-35-21-11-6-10-20(15-21)29-27(32)22-12-4-8-19-9-5-13-23(26(19)22)28(33)34/h3-15H,16H2,1-2H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).