propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate

C22H26N2O4S — CID 44636187

IUPACpropyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCCOC(=O)C(CC)n1cnc2scc(-c3ccc(OCCC)cc3)c2c1=O
InChIInChI=1S/C22H26N2O4S/c1-4-11-27-16-9-7-15(8-10-16)17-13-29-20-19(17)21(25)24(14-23-20)18(6-3)22(26)28-12-5-2/h7-10,13-14,18H,4-6,11-12H2,1-3H3
InChIKeyDBEGBQQJFVMVLV-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.82
Rot. Bonds9

About propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate

propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 44636187) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namepropyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID44636187
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namepropyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCCOC(=O)C(CC)n1cnc2scc(-c3ccc(OCCC)cc3)c2c1=O
InChIInChI=1S/C22H26N2O4S/c1-4-11-27-16-9-7-15(8-10-16)17-13-29-20-19(17)21(25)24(14-23-20)18(6-3)22(26)28-12-5-2/h7-10,13-14,18H,4-6,11-12H2,1-3H3
InChIKeyDBEGBQQJFVMVLV-UHFFFAOYSA-N
XLogP4.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate with MolForge

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Related Compounds

methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5192021
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5191758
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890
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
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
(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-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate (CID 44636187) is propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate is CCCOC(=O)C(CC)n1cnc2scc(-c3ccc(OCCC)cc3)c2c1=O.
What is the InChIKey of propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is DBEGBQQJFVMVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-11-27-16-9-7-15(8-10-16)17-13-29-20-19(17)21(25)24(14-23-20)18(6-3)22(26)28-12-5-2/h7-10,13-14,18H,4-6,11-12H2,1-3H3.
What are the key properties of propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 414.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 44636187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).