(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide

C12H14N4O2S — CID 7614099

IUPAC(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
SMILESC[C@H](SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)C(N)=O
InChIInChI=1S/C12H14N4O2S/c1-6(9(15)17)19-11-8(5-14)12(2,3)7(4-13)10(18)16-11/h6-7H,1-3H3,(H2,15,17)(H,16,18)/t6-,7+/m0/s1
InChIKeyCVVDKSLJKMQXNV-NKWVEPMBSA-N
MW278.34 g/mol
LogP0.62
Rot. Bonds3

About (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide

(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide (PubChem CID 7614099) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
PubChem CID7614099
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
SMILESC[C@H](SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)C(N)=O
InChIInChI=1S/C12H14N4O2S/c1-6(9(15)17)19-11-8(5-14)12(2,3)7(4-13)10(18)16-11/h6-7H,1-3H3,(H2,15,17)(H,16,18)/t6-,7+/m0/s1
InChIKeyCVVDKSLJKMQXNV-NKWVEPMBSA-N
XLogP0.62
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide (CID 7614099) is (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide is C[C@H](SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)C(N)=O.
What is the InChIKey of (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The InChIKey is CVVDKSLJKMQXNV-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-6(9(15)17)19-11-8(5-14)12(2,3)7(4-13)10(18)16-11/h6-7H,1-3H3,(H2,15,17)(H,16,18)/t6-,7+/m0/s1.
What are the key properties of (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide has a molecular weight of 278.34 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 7614099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).