(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C17H14N6O2S2 — CID 135827626

IUPAC(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)s1
InChIInChI=1S/C17H14N6O2S2/c1-9(14(24)20-17-23-22-10(2)27-17)26-16-19-13(11-6-4-3-5-7-11)12(8-18)15(25)21-16/h3-7,9H,1-2H3,(H,19,21,25)(H,20,23,24)/t9-/m0/s1
InChIKeySGYAVJFQNPZTAY-VIFPVBQESA-N
MW398.47 g/mol
LogP2.59
Rot. Bonds5

About (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 135827626) has the molecular formula C17H14N6O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID135827626
Molecular FormulaC17H14N6O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC Name(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)s1
InChIInChI=1S/C17H14N6O2S2/c1-9(14(24)20-17-23-22-10(2)27-17)26-16-19-13(11-6-4-3-5-7-11)12(8-18)15(25)21-16/h3-7,9H,1-2H3,(H,19,21,25)(H,20,23,24)/t9-/m0/s1
InChIKeySGYAVJFQNPZTAY-VIFPVBQESA-N
XLogP2.59
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135537838
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135827624
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136902259
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 23998249
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 135827626) is (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)s1.
What is the InChIKey of (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is SGYAVJFQNPZTAY-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14N6O2S2/c1-9(14(24)20-17-23-22-10(2)27-17)26-16-19-13(11-6-4-3-5-7-11)12(8-18)15(25)21-16/h3-7,9H,1-2H3,(H,19,21,25)(H,20,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 398.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 135827626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).