3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid

C19H15NO3S — CID 45425864

IUPAC3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccc2ccccc2c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15NO3S/c21-18(20-16-7-3-6-15(10-16)19(22)23)12-24-17-9-8-13-4-1-2-5-14(13)11-17/h1-11H,12H2,(H,20,21)(H,22,23)
InChIKeyXFMWVZJAVDNEJL-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.27
Rot. Bonds5

About 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid

3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 45425864) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
PubChem CID45425864
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccc2ccccc2c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15NO3S/c21-18(20-16-7-3-6-15(10-16)19(22)23)12-24-17-9-8-13-4-1-2-5-14(13)11-17/h1-11H,12H2,(H,20,21)(H,22,23)
InChIKeyXFMWVZJAVDNEJL-UHFFFAOYSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(carbamoylamino)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 55539737
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903939
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786345
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 55825920
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379

Frequently Asked Questions

What is the IUPAC name of 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid (CID 45425864) is 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid is O=C(CSc1ccc2ccccc2c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is XFMWVZJAVDNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c21-18(20-16-7-3-6-15(10-16)19(22)23)12-24-17-9-8-13-4-1-2-5-14(13)11-17/h1-11H,12H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid?
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid has a molecular weight of 337.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 45425864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).