2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C15H12N2O2S3 — CID 130188489

IUPAC2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccs2)nc2sccc2c1=O
InChIInChI=1S/C15H12N2O2S3/c1-2-6-17-14(19)10-5-8-21-13(10)16-15(17)22-9-11(18)12-4-3-7-20-12/h2-5,7-8H,1,6,9H2
InChIKeyQKRPYWOWQHCBFA-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.68
Rot. Bonds6

About 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 130188489) has the molecular formula C15H12N2O2S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID130188489
Molecular FormulaC15H12N2O2S3
Molecular Weight348.47 g/mol
Exact Mass348.01
IUPAC Name2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccs2)nc2sccc2c1=O
InChIInChI=1S/C15H12N2O2S3/c1-2-6-17-14(19)10-5-8-21-13(10)16-15(17)22-9-11(18)12-4-3-7-20-12/h2-5,7-8H,1,6,9H2
InChIKeyQKRPYWOWQHCBFA-UHFFFAOYSA-N
XLogP3.68
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 102603041
2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
N-(furan-2-ylmethyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7201820
3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 17400646
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764245
2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55399883
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 17308906
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764191
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784883

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 130188489) is 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cccs2)nc2sccc2c1=O.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QKRPYWOWQHCBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S3/c1-2-6-17-14(19)10-5-8-21-13(10)16-15(17)22-9-11(18)12-4-3-7-20-12/h2-5,7-8H,1,6,9H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 130188489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).