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

C13H13N3O2S2 — CID 783343

IUPAC2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccc([C@H]2CC(=O)NC(SCC(N)=O)=C2C#N)s1
InChIInChI=1S/C13H13N3O2S2/c1-7-2-3-10(20-7)8-4-12(18)16-13(9(8)5-14)19-6-11(15)17/h2-3,8H,4,6H2,1H3,(H2,15,17)(H,16,18)/t8-/m0/s1
InChIKeyLLFZGCFBAOVAAN-QMMMGPOBSA-N
MW307.40 g/mol
LogP1.61
Rot. Bonds4

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

2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 783343) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID783343
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccc([C@H]2CC(=O)NC(SCC(N)=O)=C2C#N)s1
InChIInChI=1S/C13H13N3O2S2/c1-7-2-3-10(20-7)8-4-12(18)16-13(9(8)5-14)19-6-11(15)17/h2-3,8H,4,6H2,1H3,(H2,15,17)(H,16,18)/t8-/m0/s1
InChIKeyLLFZGCFBAOVAAN-QMMMGPOBSA-N
XLogP1.61
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-methylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 919128
(4R)-6-benzylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 783347
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 720343
2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2837347
2-[[(4R)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872541
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
2-[[5-cyano-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2855119
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3274304
N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126141786
ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
CID 3547344
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 783343) is 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccc([C@H]2CC(=O)NC(SCC(N)=O)=C2C#N)s1.
What is the InChIKey of 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is LLFZGCFBAOVAAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-7-2-3-10(20-7)8-4-12(18)16-13(9(8)5-14)19-6-11(15)17/h2-3,8H,4,6H2,1H3,(H2,15,17)(H,16,18)/t8-/m0/s1.
What are the key properties of 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 307.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-cyano-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 783343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).