8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid

C23H17NO4S — CID 2801942

IUPAC8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid
SMILESCNC(=O)c1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12
InChIInChI=1S/C23H17NO4S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)29(28)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27/h2-13H,1H3,(H,24,25)(H,26,27)
InChIKeyYRFJHQAKNNMTDM-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.22
Rot. Bonds4

About 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid

8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid (PubChem CID 2801942) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid
PubChem CID2801942
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid
SMILESCNC(=O)c1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12
InChIInChI=1S/C23H17NO4S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)29(28)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27/h2-13H,1H3,(H,24,25)(H,26,27)
InChIKeyYRFJHQAKNNMTDM-UHFFFAOYSA-N
XLogP4.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
2-({8-[(Methylamino)carbonyl]-1-naphthyl}thio)benzoic acid
CID 2801916
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-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione
CID 2801960
2-(3-Methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride
CID 2801962
8-(2-Methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride
CID 2801964
8-(2-Methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid
CID 2801965
N-(2-hydroxy-2-(naphthalen-1-yl)ethyl)-2-(methylthio)benzamide
CID 56764111

Frequently Asked Questions

What is the IUPAC name of 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
The IUPAC name of 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid (CID 2801942) is 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
The canonical SMILES for 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid is CNC(=O)c1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12.
What is the InChIKey of 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
The InChIKey is YRFJHQAKNNMTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)29(28)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27/h2-13H,1H3,(H,24,25)(H,26,27).
What are the key properties of 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 2801942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).