benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate

C30H24FN3O3S — CID 2331041

IUPACbenzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
SMILESCc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C30H24FN3O3S/c1-19-8-6-7-11-25(19)34-29(36)27-20(2)33-30(24(16-32)28(27)22-12-14-23(31)15-13-22)38-18-26(35)37-17-21-9-4-3-5-10-21/h3-15H,17-18H2,1-2H3,(H,34,36)
InChIKeyQKJUOMJNYQOOBH-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.46
Rot. Bonds8

About benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate

benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate (PubChem CID 2331041) has the molecular formula C30H24FN3O3S and a molecular weight of 525.61 g/mol. Its IUPAC name is benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
PubChem CID2331041
Molecular FormulaC30H24FN3O3S
Molecular Weight525.61 g/mol
Exact Mass525.15
IUPAC Namebenzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
SMILESCc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C30H24FN3O3S/c1-19-8-6-7-11-25(19)34-29(36)27-20(2)33-30(24(16-32)28(27)22-12-14-23(31)15-13-22)38-18-26(35)37-17-21-9-4-3-5-10-21/h3-15H,17-18H2,1-2H3,(H,34,36)
InChIKeyQKJUOMJNYQOOBH-UHFFFAOYSA-N
XLogP6.46
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate with MolForge

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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
Methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate
CID 46897356
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
4-(Methoxymethyl)-6-methyl-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]thio}nicotinonitrile
CID 135472816
Methyl 4-[({[4,6-dimethyl-3-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 16014785
Methyl 2-[2-({3-[(4-fluorophenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamido]benzoate
CID 16030559
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 2-[[2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2241255
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
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1927130
Ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2241340

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate (CID 2331041) is benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate is Cc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The InChIKey is QKJUOMJNYQOOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3S/c1-19-8-6-7-11-25(19)34-29(36)27-20(2)33-30(24(16-32)28(27)22-12-14-23(31)15-13-22)38-18-26(35)37-17-21-9-4-3-5-10-21/h3-15H,17-18H2,1-2H3,(H,34,36).
What are the key properties of benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
benzyl 2-[[3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate has a molecular weight of 525.61 g/mol, XLogP of 6.46, 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-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 2331041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).