2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid

C19H15NO3S — CID 2801916

IUPAC2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid
SMILESCNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)O)c12
InChIInChI=1S/C19H15NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24-15-10-3-2-8-13(15)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKeyAPJXRVHDQFCGQM-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.05
Rot. Bonds4

About 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid

2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid (PubChem CID 2801916) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid
PubChem CID2801916
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid
SMILESCNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)O)c12
InChIInChI=1S/C19H15NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24-15-10-3-2-8-13(15)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKeyAPJXRVHDQFCGQM-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]thio]benzoic acid
CID 3114900
8-[2-(Methylcarbamoyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 2801918
4-[[(4-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
CID 134130548
4-{[(Naphthalene-2-carbonyl)amino]methyl}benzoic acid
CID 17171920
4-[[[4-(2-Ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
CID 134131043
4-[[[7-(2-Ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
CID 134131495
8-[2-(Methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylic acid
CID 2801939
Methyl 8-[2-(methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylate
CID 2801940
8-(benzenesulfinyl)-N-methylnaphthalene-1-carboxamide
CID 2801950
3-Methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione
CID 2801958
2-Methylspiro[1,2-benzothiazole-1,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,4'-dione
CID 2801959
3-Methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione
CID 2801960

Frequently Asked Questions

What is the IUPAC name of 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid (CID 2801916) is 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid is CNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)O)c12.
What is the InChIKey of 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid?
The InChIKey is APJXRVHDQFCGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24-15-10-3-2-8-13(15)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid?
2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid has a molecular weight of 337.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2801916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).