2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H8N4O2S3 — CID 135690691

IUPAC2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3cccs3)o2)nc2ccsc12
InChIInChI=1S/C13H8N4O2S3/c18-11-10-7(3-5-21-10)14-9(15-11)6-22-13-17-16-12(19-13)8-2-1-4-20-8/h1-5H,6H2,(H,14,15,18)
InChIKeyGNWYUTFJBPXYMO-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.39
Rot. Bonds4

About 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135690691) has the molecular formula C13H8N4O2S3 and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135690691
Molecular FormulaC13H8N4O2S3
Molecular Weight348.43 g/mol
Exact Mass347.98
IUPAC Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3cccs3)o2)nc2ccsc12
InChIInChI=1S/C13H8N4O2S3/c18-11-10-7(3-5-21-10)14-9(15-11)6-22-13-17-16-12(19-13)8-2-1-4-20-8/h1-5H,6H2,(H,14,15,18)
InChIKeyGNWYUTFJBPXYMO-UHFFFAOYSA-N
XLogP3.39
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137290111
5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 131860509
3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 137288234
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625041
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39531741
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135697582
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135680108
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18138266

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135690691) is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(-c3cccs3)o2)nc2ccsc12.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GNWYUTFJBPXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S3/c18-11-10-7(3-5-21-10)14-9(15-11)6-22-13-17-16-12(19-13)8-2-1-4-20-8/h1-5H,6H2,(H,14,15,18).
What are the key properties of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135690691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).