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

C14H17N3O2S2 — CID 64669805

IUPAC5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C3CCC(=O)N(C)C3)c(=O)c2c1C
InChIInChI=1S/C14H17N3O2S2/c1-7-8(2)21-12-11(7)13(19)17(14(20)15-12)9-4-5-10(18)16(3)6-9/h9H,4-6H2,1-3H3,(H,15,20)
InChIKeyBETLQNWRVPTZKE-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.53
Rot. Bonds1

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

5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 64669805) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID64669805
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C3CCC(=O)N(C)C3)c(=O)c2c1C
InChIInChI=1S/C14H17N3O2S2/c1-7-8(2)21-12-11(7)13(19)17(14(20)15-12)9-4-5-10(18)16(3)6-9/h9H,4-6H2,1-3H3,(H,15,20)
InChIKeyBETLQNWRVPTZKE-UHFFFAOYSA-N
XLogP2.53
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.53
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-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 64669805) is 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(C3CCC(=O)N(C)C3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BETLQNWRVPTZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-7-8(2)21-12-11(7)13(19)17(14(20)15-12)9-4-5-10(18)16(3)6-9/h9H,4-6H2,1-3H3,(H,15,20).
What are the key properties of 5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 323.44 g/mol, XLogP of 2.53, 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-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 64669805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).