8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C28H23NO6S — CID 18894865

IUPAC8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(C(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1OC
InChIInChI=1S/C28H23NO6S/c1-34-24-13-12-18(14-25(24)35-2)23(30)16-36-20-9-5-8-19(15-20)29-27(31)21-10-3-6-17-7-4-11-22(26(17)21)28(32)33/h3-15H,16H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyFBVHLSUSOGMBND-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.78
Rot. Bonds9

About 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18894865) has the molecular formula C28H23NO6S and a molecular weight of 501.56 g/mol. Its IUPAC name is 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18894865
Molecular FormulaC28H23NO6S
Molecular Weight501.56 g/mol
Exact Mass501.12
IUPAC Name8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(C(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1OC
InChIInChI=1S/C28H23NO6S/c1-34-24-13-12-18(14-25(24)35-2)23(30)16-36-20-9-5-8-19(15-20)29-27(31)21-10-3-6-17-7-4-11-22(26(17)21)28(32)33/h3-15H,16H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyFBVHLSUSOGMBND-UHFFFAOYSA-N
XLogP5.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897382
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894758
8-[[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897372
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898946
8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897360
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784757
2,6-dimethoxy-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299834
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18894865) is 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1ccc(C(=O)CSc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)cc1OC.
What is the InChIKey of 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is FBVHLSUSOGMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6S/c1-34-24-13-12-18(14-25(24)35-2)23(30)16-36-20-9-5-8-19(15-20)29-27(31)21-10-3-6-17-7-4-11-22(26(17)21)28(32)33/h3-15H,16H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18894865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).