5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H13N3OS2 — CID 2816621

IUPAC5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccnc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19)
InChIKeyNYDQMBWQPMNQIZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.43
Rot. Bonds1

About 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2816621) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2816621
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccnc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19)
InChIKeyNYDQMBWQPMNQIZ-UHFFFAOYSA-N
XLogP3.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2816621) is 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1ccnc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NYDQMBWQPMNQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19).
What are the key properties of 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 303.41 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-methyl-2-pyridinyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2816621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).