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

C17H16N2O2S3 — CID 1158633

IUPAC6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccs2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C17H16N2O2S3/c1-3-7-19-16(21)12-9-11(4-2)24-15(12)18-17(19)23-10-13(20)14-6-5-8-22-14/h3,5-6,8-9H,1,4,7,10H2,2H3
InChIKeyYRRDWZGAEKXPDY-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.24
Rot. Bonds7

About 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1158633) has the molecular formula C17H16N2O2S3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1158633
Molecular FormulaC17H16N2O2S3
Molecular Weight376.53 g/mol
Exact Mass376.04
IUPAC Name6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccs2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C17H16N2O2S3/c1-3-7-19-16(21)12-9-11(4-2)24-15(12)18-17(19)23-10-13(20)14-6-5-8-22-14/h3,5-6,8-9H,1,4,7,10H2,2H3
InChIKeyYRRDWZGAEKXPDY-UHFFFAOYSA-N
XLogP4.24
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
CID 1901601
2-((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N,N-dimethylacetamide
CID 2142605
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3297954
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2247876
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3586879
6-ethyl-3-propylthieno[2,3-d]pyrimidin-4(3H)-one
CID 733687
6-ethyl-3-isobutylthieno[2,3-d]pyrimidin-4(3H)-one
CID 733713
3-(2-Methylprop-2-enyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1130142
Eggmanone
CID 1158635
N-(3-cyanothiophen-2-yl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1564171
2-(2-Oxo-2-thiophen-2-ylethyl)sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127033692

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1158633) is 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cccs2)nc2sc(CC)cc2c1=O.
What is the InChIKey of 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRRDWZGAEKXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S3/c1-3-7-19-16(21)12-9-11(4-2)24-15(12)18-17(19)23-10-13(20)14-6-5-8-22-14/h3,5-6,8-9H,1,4,7,10H2,2H3.
What are the key properties of 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.53 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1158633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).