N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide

C13H10N4O2S2 — CID 4506978

IUPACN-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCc1cc2c(=O)n(NC(=O)c3ccncc3)c(=S)[nH]c2s1
InChIInChI=1S/C13H10N4O2S2/c1-7-6-9-11(21-7)15-13(20)17(12(9)19)16-10(18)8-2-4-14-5-3-8/h2-6H,1H3,(H,15,20)(H,16,18)
InChIKeyOHMAFFGFFBSVJD-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.21
Rot. Bonds2

About N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide

N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 4506978) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID4506978
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC NameN-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCc1cc2c(=O)n(NC(=O)c3ccncc3)c(=S)[nH]c2s1
InChIInChI=1S/C13H10N4O2S2/c1-7-6-9-11(21-7)15-13(20)17(12(9)19)16-10(18)8-2-4-14-5-3-8/h2-6H,1H3,(H,15,20)(H,16,18)
InChIKeyOHMAFFGFFBSVJD-UHFFFAOYSA-N
XLogP2.21
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide (CID 4506978) is N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide is Cc1cc2c(=O)n(NC(=O)c3ccncc3)c(=S)[nH]c2s1.
What is the InChIKey of N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is OHMAFFGFFBSVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-7-6-9-11(21-7)15-13(20)17(12(9)19)16-10(18)8-2-4-14-5-3-8/h2-6H,1H3,(H,15,20)(H,16,18).
What are the key properties of N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide?
N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 4506978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).