methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate

C18H18FNO3S — CID 31542477

IUPACmethyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSCc2ccccc2F)c1
InChIInChI=1S/C18H18FNO3S/c1-12-7-8-13(18(22)23-2)9-16(12)20-17(21)11-24-10-14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeySVCJUNLPKFQAFP-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.79
Rot. Bonds6

About methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 31542477) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID31542477
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Namemethyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSCc2ccccc2F)c1
InChIInChI=1S/C18H18FNO3S/c1-12-7-8-13(18(22)23-2)9-16(12)20-17(21)11-24-10-14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeySVCJUNLPKFQAFP-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17360507
2-[(2-ethoxyphenyl)methylsulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 18084613
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate
CID 9495068
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
N-(2,6-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7985076
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820428
N-(2,5-dimethylphenyl)-2-(2-fluorophenyl)acetamide
CID 2596673
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate
CID 7812614
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate (CID 31542477) is methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSCc2ccccc2F)c1.
What is the InChIKey of methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is SVCJUNLPKFQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12-7-8-13(18(22)23-2)9-16(12)20-17(21)11-24-10-14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 347.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 31542477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).