2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C19H19N3O2S3 — CID 2239071

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H19N3O2S3/c1-2-7-22-18(24)16-13(14-6-5-10-25-14)11-26-17(16)20-19(22)27-12-15(23)21-8-3-4-9-21/h2,5-6,10-11H,1,3-4,7-9,12H2
InChIKeyWIAQMSKCJLRDTR-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.09
Rot. Bonds6

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2239071) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID2239071
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H19N3O2S3/c1-2-7-22-18(24)16-13(14-6-5-10-25-14)11-26-17(16)20-19(22)27-12-15(23)21-8-3-4-9-21/h2,5-6,10-11H,1,3-4,7-9,12H2
InChIKeyWIAQMSKCJLRDTR-UHFFFAOYSA-N
XLogP4.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.09
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

5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 665387
2-(2-methyl-4-oxo-5-(thiophen-2-yl)-3H,4H-thieno(2,3-d)pyrimidin-3-yl)acetic acid
CID 2513473
2-methyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 3301641
5-Thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 656321
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
3-allyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731336
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-(2-Methylprop-2-enyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1130142
Eggmanone
CID 1158635
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 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 2239071) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WIAQMSKCJLRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-2-7-22-18(24)16-13(14-6-5-10-25-14)11-26-17(16)20-19(22)27-12-15(23)21-8-3-4-9-21/h2,5-6,10-11H,1,3-4,7-9,12H2.
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 4.09, 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-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2239071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).