methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate

C19H21NO3S — CID 36934480

IUPACmethyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C19H21NO3S/c1-12-5-6-13(2)17(9-12)24-11-18(21)20-16-8-7-15(10-14(16)3)19(22)23-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeySOTKPNWEWJJMNK-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.13
Rot. Bonds5

About methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate

methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate (PubChem CID 36934480) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
PubChem CID36934480
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C19H21NO3S/c1-12-5-6-13(2)17(9-12)24-11-18(21)20-16-8-7-15(10-14(16)3)19(22)23-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeySOTKPNWEWJJMNK-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-(2,5-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2616290
methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
CID 35250339
N-(3,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2708614
N-(2-chlorophenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2616242
methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate
CID 55531525
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
2-(5-bromo-2-methylphenyl)sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 1180161
4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 2674343
N-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 26683495

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate (CID 36934480) is methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CSc2cc(C)ccc2C)c(C)c1.
What is the InChIKey of methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate?
The InChIKey is SOTKPNWEWJJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-5-6-13(2)17(9-12)24-11-18(21)20-16-8-7-15(10-14(16)3)19(22)23-4/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate?
methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate has a molecular weight of 343.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 36934480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).