methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate

C16H21NO3S — CID 7395646

IUPACmethyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSC2CCCC2)c1
InChIInChI=1S/C16H21NO3S/c1-11-7-8-12(16(19)20-2)9-14(11)17-15(18)10-21-13-5-3-4-6-13/h7-9,13H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyFAQNSUVGZLVCQR-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate

methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate (PubChem CID 7395646) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
PubChem CID7395646
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namemethyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSC2CCCC2)c1
InChIInChI=1S/C16H21NO3S/c1-11-7-8-12(16(19)20-2)9-14(11)17-15(18)10-21-13-5-3-4-6-13/h7-9,13H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyFAQNSUVGZLVCQR-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7906677
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate (CID 7395646) is methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSC2CCCC2)c1.
What is the InChIKey of methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate?
The InChIKey is FAQNSUVGZLVCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-7-8-12(16(19)20-2)9-14(11)17-15(18)10-21-13-5-3-4-6-13/h7-9,13H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate?
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate has a molecular weight of 307.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate is sourced from PubChem (CID 7395646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).