(4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C23H19FN2O4S — CID 4644809

IUPAC(4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19FN2O4S/c1-3-29-17-7-9-18(10-8-17)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-5-4-6-16(24)11-15/h4-11,13H,3,12H2,1-2H3
InChIKeyXZMCAIBSWFWXDZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.57
Rot. Bonds6

About (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

(4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4644809) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4644809
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name(4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19FN2O4S/c1-3-29-17-7-9-18(10-8-17)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-5-4-6-16(24)11-15/h4-11,13H,3,12H2,1-2H3
InChIKeyXZMCAIBSWFWXDZ-UHFFFAOYSA-N
XLogP4.57
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4644809) is (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XZMCAIBSWFWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-3-29-17-7-9-18(10-8-17)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-5-4-6-16(24)11-15/h4-11,13H,3,12H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4644809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).