2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C17H18N2O2S — CID 949424

IUPAC2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CCO
InChIInChI=1S/C17H18N2O2S/c1-3-14-18-16-15(17(21)19(14)8-9-20)13(10-22-16)12-6-4-11(2)5-7-12/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyOSCXEKGOMNTQKG-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.99
Rot. Bonds4

About 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 949424) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID949424
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CCO
InChIInChI=1S/C17H18N2O2S/c1-3-14-18-16-15(17(21)19(14)8-9-20)13(10-22-16)12-6-4-11(2)5-7-12/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyOSCXEKGOMNTQKG-UHFFFAOYSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
3-methyl-5-(4-methylphenyl)-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-one
CID 39163546

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 949424) is 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1CCO.
What is the InChIKey of 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OSCXEKGOMNTQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-14-18-16-15(17(21)19(14)8-9-20)13(10-22-16)12-6-4-11(2)5-7-12/h4-7,10,20H,3,8-9H2,1-2H3.
What are the key properties of 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 949424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).