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

C14H14N2OS3 — CID 62058529

IUPAC5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3sc(C)c(C)c3c2=O)s1
InChIInChI=1S/C14H14N2OS3/c1-7-4-5-10(19-7)6-16-13(17)11-8(2)9(3)20-12(11)15-14(16)18/h4-5H,6H2,1-3H3,(H,15,18)
InChIKeyOQFDVOQWGABFGN-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.16
Rot. Bonds2

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

5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 62058529) has the molecular formula C14H14N2OS3 and a molecular weight of 322.48 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID62058529
Molecular FormulaC14H14N2OS3
Molecular Weight322.48 g/mol
Exact Mass322.03
IUPAC Name5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3sc(C)c(C)c3c2=O)s1
InChIInChI=1S/C14H14N2OS3/c1-7-4-5-10(19-7)6-16-13(17)11-8(2)9(3)20-12(11)15-14(16)18/h4-5H,6H2,1-3H3,(H,15,18)
InChIKeyOQFDVOQWGABFGN-UHFFFAOYSA-N
XLogP4.16
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.16
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-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 62058529) is 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(Cn2c(=S)[nH]c3sc(C)c(C)c3c2=O)s1.
What is the InChIKey of 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OQFDVOQWGABFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS3/c1-7-4-5-10(19-7)6-16-13(17)11-8(2)9(3)20-12(11)15-14(16)18/h4-5H,6H2,1-3H3,(H,15,18).
What are the key properties of 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.48 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62058529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).