ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C24H22N2O4S — CID 40842415

IUPACethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cn2cnc3scc(-c4ccc(OCC)cc4)c3c2=O)c1
InChIInChI=1S/C24H22N2O4S/c1-3-29-19-10-8-17(9-11-19)20-14-31-22-21(20)23(27)26(15-25-22)13-16-6-5-7-18(12-16)24(28)30-4-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyJREBHQSUCCPGTE-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.75
Rot. Bonds7

About ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 40842415) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID40842415
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Nameethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cn2cnc3scc(-c4ccc(OCC)cc4)c3c2=O)c1
InChIInChI=1S/C24H22N2O4S/c1-3-29-19-10-8-17(9-11-19)20-14-31-22-21(20)23(27)26(15-25-22)13-16-6-5-7-18(12-16)24(28)30-4-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyJREBHQSUCCPGTE-UHFFFAOYSA-N
XLogP4.75
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842662
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2792202
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 40842415) is ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is CCOC(=O)c1cccc(Cn2cnc3scc(-c4ccc(OCC)cc4)c3c2=O)c1.
What is the InChIKey of ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is JREBHQSUCCPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-29-19-10-8-17(9-11-19)20-14-31-22-21(20)23(27)26(15-25-22)13-16-6-5-7-18(12-16)24(28)30-4-2/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 434.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 40842415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).