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

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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).