2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C13H8N4OS3 — CID 135680108

IUPAC2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ncnc3sccc23)nc2ccsc12
InChIInChI=1S/C13H8N4OS3/c18-11-10-8(2-4-19-10)16-9(17-11)5-21-13-7-1-3-20-12(7)14-6-15-13/h1-4,6H,5H2,(H,16,17,18)
InChIKeyVGNUGYISHGXLKG-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.28
Rot. Bonds3

About 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135680108) has the molecular formula C13H8N4OS3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135680108
Molecular FormulaC13H8N4OS3
Molecular Weight332.44 g/mol
Exact Mass331.99
IUPAC Name2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ncnc3sccc23)nc2ccsc12
InChIInChI=1S/C13H8N4OS3/c18-11-10-8(2-4-19-10)16-9(17-11)5-21-13-7-1-3-20-12(7)14-6-15-13/h1-4,6H,5H2,(H,16,17,18)
InChIKeyVGNUGYISHGXLKG-UHFFFAOYSA-N
XLogP3.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963134
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135830235
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
7-methyl-2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3883741
6-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 135970660
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 135783177
2-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882355
5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46661779
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135714100
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135690691

Frequently Asked Questions

What is the IUPAC name of 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135680108) is 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2ncnc3sccc23)nc2ccsc12.
What is the InChIKey of 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VGNUGYISHGXLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS3/c18-11-10-8(2-4-19-10)16-9(17-11)5-21-13-7-1-3-20-12(7)14-6-15-13/h1-4,6H,5H2,(H,16,17,18).
What are the key properties of 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 332.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135680108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).