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

C20H22N2O3S — CID 4991600

IUPACpropyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCCOC(=O)C(CC)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C20H22N2O3S/c1-4-10-25-20(24)16(5-2)22-12-21-18-17(19(22)23)15(11-26-18)14-8-6-13(3)7-9-14/h6-9,11-12,16H,4-5,10H2,1-3H3
InChIKeyIUTUKXCYKNEJTK-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.34
Rot. Bonds6

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

propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 4991600) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namepropyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID4991600
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namepropyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCCOC(=O)C(CC)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C20H22N2O3S/c1-4-10-25-20(24)16(5-2)22-12-21-18-17(19(22)23)15(11-26-18)14-8-6-13(3)7-9-14/h6-9,11-12,16H,4-5,10H2,1-3H3
InChIKeyIUTUKXCYKNEJTK-UHFFFAOYSA-N
XLogP4.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate with MolForge

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Related Compounds

propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5191758
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4625080
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 4991600) is propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CCCOC(=O)C(CC)n1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is IUTUKXCYKNEJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-10-25-20(24)16(5-2)22-12-21-18-17(19(22)23)15(11-26-18)14-8-6-13(3)7-9-14/h6-9,11-12,16H,4-5,10H2,1-3H3.
What are the key properties of propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 370.47 g/mol, XLogP of 4.34, 6 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]butanoate is sourced from PubChem (CID 4991600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).