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

C13H13N3OS3 — CID 63825516

IUPAC5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CCc3cscn3)c(=O)c2c1C
InChIInChI=1S/C13H13N3OS3/c1-7-8(2)20-11-10(7)12(17)16(13(18)15-11)4-3-9-5-19-6-14-9/h5-6H,3-4H2,1-2H3,(H,15,18)
InChIKeyLPRNHQJKOKCESQ-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.44
Rot. Bonds3

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

5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 63825516) has the molecular formula C13H13N3OS3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID63825516
Molecular FormulaC13H13N3OS3
Molecular Weight323.47 g/mol
Exact Mass323.02
IUPAC Name5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CCc3cscn3)c(=O)c2c1C
InChIInChI=1S/C13H13N3OS3/c1-7-8(2)20-11-10(7)12(17)16(13(18)15-11)4-3-9-5-19-6-14-9/h5-6H,3-4H2,1-2H3,(H,15,18)
InChIKeyLPRNHQJKOKCESQ-UHFFFAOYSA-N
XLogP3.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106036394
10-sulfanylidene-11-[2-(1,3-thiazol-4-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63825517
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613
2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
CID 63825689
5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62058529
5,6-dimethyl-3-(pyridazin-3-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106896934
3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64598410
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62978175
3-(2,2-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 103462943
N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 3415174
4-propan-2-yl-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 64863188
7-fluoro-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 63823899

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one (CID 63825516) is 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(CCc3cscn3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LPRNHQJKOKCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS3/c1-7-8(2)20-11-10(7)12(17)16(13(18)15-11)4-3-9-5-19-6-14-9/h5-6H,3-4H2,1-2H3,(H,15,18).
What are the key properties of 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 323.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 63825516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).