benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate

C29H23N3O3S — CID 1119227

IUPACbenzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C29H23N3O3S/c1-20-26(28(34)32-23-15-9-4-10-16-23)27(22-13-7-3-8-14-22)24(17-30)29(31-20)36-19-25(33)35-18-21-11-5-2-6-12-21/h2-16H,18-19H2,1H3,(H,32,34)
InChIKeyALGGRBANSLXLNQ-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.02
Rot. Bonds8

About benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate

benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1119227) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1119227
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC Namebenzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C29H23N3O3S/c1-20-26(28(34)32-23-15-9-4-10-16-23)27(22-13-7-3-8-14-22)24(17-30)29(31-20)36-19-25(33)35-18-21-11-5-2-6-12-21/h2-16H,18-19H2,1H3,(H,32,34)
InChIKeyALGGRBANSLXLNQ-UHFFFAOYSA-N
XLogP6.02
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 1050499
Ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
CID 2560156
5-cyano-2-methyl-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-N,4-diphenylpyridine-3-carboxamide
CID 3113890
Ethyl 4-[({[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 4146227
4-(Methoxymethyl)-6-methyl-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]thio}nicotinonitrile
CID 135472816
Benzyl ({3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]pyridin-2-yl}sulfanyl)acetate
CID 2331041
Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
CID 2745169
Methyl 4-[({[4,6-dimethyl-3-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 16014785
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 2-[[2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3853929

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate (CID 1119227) is benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate is Cc1nc(SCC(=O)OCc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1.
What is the InChIKey of benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is ALGGRBANSLXLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-20-26(28(34)32-23-15-9-4-10-16-23)27(22-13-7-3-8-14-22)24(17-30)29(31-20)36-19-25(33)35-18-21-11-5-2-6-12-21/h2-16H,18-19H2,1H3,(H,32,34).
What are the key properties of benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 493.59 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-cyano-6-methyl-4-phenyl-5-(phenylcarbamoyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1119227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).