3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one

C17H14N2O2S2 — CID 127033706

IUPAC3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sccc2c(=O)n1C1CC1)c1ccccc1
InChIInChI=1S/C17H14N2O2S2/c20-14(11-4-2-1-3-5-11)10-23-17-18-15-13(8-9-22-15)16(21)19(17)12-6-7-12/h1-5,8-9,12H,6-7,10H2
InChIKeyQVXAEEGEUNULNF-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.77
Rot. Bonds5

About 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one

3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 127033706) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID127033706
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sccc2c(=O)n1C1CC1)c1ccccc1
InChIInChI=1S/C17H14N2O2S2/c20-14(11-4-2-1-3-5-11)10-23-17-18-15-13(8-9-22-15)16(21)19(17)12-6-7-12/h1-5,8-9,12H,6-7,10H2
InChIKeyQVXAEEGEUNULNF-UHFFFAOYSA-N
XLogP3.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
CID 1901601
3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 2767705
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-(3-Methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
CID 3244591
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3586879
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
3-Cyclopropyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 8979981
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
3-Cyclopropyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 127033705

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one (CID 127033706) is 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one is O=C(CSc1nc2sccc2c(=O)n1C1CC1)c1ccccc1.
What is the InChIKey of 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QVXAEEGEUNULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c20-14(11-4-2-1-3-5-11)10-23-17-18-15-13(8-9-22-15)16(21)19(17)12-6-7-12/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 342.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127033706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).