4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid

C13H17NO3S — CID 82365708

IUPAC4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
SMILESCCCNC(=O)CSc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H17NO3S/c1-3-6-14-12(15)8-18-11-7-10(13(16)17)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCWBQVPRWBJSHMP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds6

About 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid

4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid (PubChem CID 82365708) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
PubChem CID82365708
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
SMILESCCCNC(=O)CSc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H17NO3S/c1-3-6-14-12(15)8-18-11-7-10(13(16)17)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCWBQVPRWBJSHMP-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120
2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide
CID 114234692
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 3686573
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109465
2-(2,5-dimethylphenyl)sulfanyl-N-(2-ethylbutyl)acetamide
CID 115612499
3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80556389
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
N-benzyl-2-(5-tert-butyl-2-methylphenyl)sulfanylacetamide
CID 3610323
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid (CID 82365708) is 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid is CCCNC(=O)CSc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is CWBQVPRWBJSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-6-14-12(15)8-18-11-7-10(13(16)17)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid?
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 82365708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).