propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C19H20N2O3S — CID 2791823

IUPACpropyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-4-9-24-19(23)13(3)21-11-20-17-16(18(21)22)15(10-25-17)14-7-5-12(2)6-8-14/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyRXNYMZBJDJZBRV-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.95
Rot. Bonds5

About propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 2791823) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namepropyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID2791823
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namepropyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-4-9-24-19(23)13(3)21-11-20-17-16(18(21)22)15(10-25-17)14-7-5-12(2)6-8-14/h5-8,10-11,13H,4,9H2,1-3H3
InChIKeyRXNYMZBJDJZBRV-UHFFFAOYSA-N
XLogP3.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(morpholin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2096690
(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 709170
2-(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-propionic acid
CID 2791828
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-allyl-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1123742
(4-oxo-5-thien-2-ylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid
CID 2608751
ethyl (4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetate
CID 341388
3-Allyl-5-p-tolyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709155
(4-Oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 772904
6-Methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-3-hydrothiopheno[2,3-d]pyrim idin-4-one
CID 1192600
3-pentyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566535

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 2791823) is propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is CCCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is RXNYMZBJDJZBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-9-24-19(23)13(3)21-11-20-17-16(18(21)22)15(10-25-17)14-7-5-12(2)6-8-14/h5-8,10-11,13H,4,9H2,1-3H3.
What are the key properties of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 356.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 2791823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).