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

C23H19FN2O4S — CID 23963765

IUPAC(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4F)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19FN2O4S/c1-3-29-16-8-10-17(11-9-16)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-6-4-5-7-18(15)24/h4-11,13H,3,12H2,1-2H3
InChIKeyAJVPIYMIRRMGJD-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.57
Rot. Bonds6

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

(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23963765) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23963765
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4F)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19FN2O4S/c1-3-29-16-8-10-17(11-9-16)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-6-4-5-7-18(15)24/h4-11,13H,3,12H2,1-2H3
InChIKeyAJVPIYMIRRMGJD-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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Related Compounds

(4-propylphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23883734
(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23909682
N-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303
(4-ethoxyphenyl) 5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxylate
CID 15998645
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518307
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
3-[(2-fluorophenyl)methyl]-5-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5159702
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
ethyl 3-[(2-bromo-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134011607

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23963765) is (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4F)c(=O)c3c2C)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AJVPIYMIRRMGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-3-29-16-8-10-17(11-9-16)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-6-4-5-7-18(15)24/h4-11,13H,3,12H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-ethoxyphenyl) 3-[(2-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-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23963765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).