propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C20H24N2O3S — CID 1108654

IUPACpropan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)CC(=O)N1
InChIInChI=1S/C20H24N2O3S/c1-12(2)14-5-7-15(8-6-14)16-9-18(23)22-20(17(16)10-21)26-11-19(24)25-13(3)4/h5-8,12-13,16H,9,11H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyQVYWXVWAQKYFMQ-INIZCTEOSA-N
MW372.49 g/mol
LogP3.83
Rot. Bonds6

About propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 1108654) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID1108654
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namepropan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)CC(=O)N1
InChIInChI=1S/C20H24N2O3S/c1-12(2)14-5-7-15(8-6-14)16-9-18(23)22-20(17(16)10-21)26-11-19(24)25-13(3)4/h5-8,12-13,16H,9,11H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyQVYWXVWAQKYFMQ-INIZCTEOSA-N
XLogP3.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120794
ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3142251
(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51426196
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 720343
benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120844
2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2837347
benzene;2-[[5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-methylacetamide
CID 144523402
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3274304
(4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126328559
methyl 2-[[(4S)-5-cyano-4-(4-hydroxy-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 7046593

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 1108654) is propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CC(C)OC(=O)CSC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)CC(=O)N1.
What is the InChIKey of propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is QVYWXVWAQKYFMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-12(2)14-5-7-15(8-6-14)16-9-18(23)22-20(17(16)10-21)26-11-19(24)25-13(3)4/h5-8,12-13,16H,9,11H2,1-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 372.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 1108654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).