ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C27H26N2O5S — CID 57394872

IUPACethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(OC)cc3)c(=O)c2c1CCc1ccccc1
InChIInChI=1S/C27H26N2O5S/c1-3-34-26(31)23-21(16-13-18-8-5-4-6-9-18)22-24(35-23)28-27(32)29(25(22)30)17-7-10-19-11-14-20(33-2)15-12-19/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,28,32)/b10-7+
InChIKeySVGFHQCWNHMPIK-JXMROGBWSA-N
MW490.58 g/mol
LogP4.44
Rot. Bonds9

About ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 57394872) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID57394872
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Nameethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(OC)cc3)c(=O)c2c1CCc1ccccc1
InChIInChI=1S/C27H26N2O5S/c1-3-34-26(31)23-21(16-13-18-8-5-4-6-9-18)22-24(35-23)28-27(32)29(25(22)30)17-7-10-19-11-14-20(33-2)15-12-19/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,28,32)/b10-7+
InChIKeySVGFHQCWNHMPIK-JXMROGBWSA-N
XLogP4.44
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 57394872) is ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(OC)cc3)c(=O)c2c1CCc1ccccc1.
What is the InChIKey of ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SVGFHQCWNHMPIK-JXMROGBWSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-3-34-26(31)23-21(16-13-18-8-5-4-6-9-18)22-24(35-23)28-27(32)29(25(22)30)17-7-10-19-11-14-20(33-2)15-12-19/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,28,32)/b10-7+.
What are the key properties of ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 57394872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).