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

C25H23FN2O4S — CID 4644812

IUPAC(4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C25H23FN2O4S/c1-3-4-12-31-19-8-10-20(11-9-19)32-25(30)22-16(2)21-23(33-22)27-15-28(24(21)29)14-17-6-5-7-18(26)13-17/h5-11,13,15H,3-4,12,14H2,1-2H3
InChIKeyRSWLZCGBIUAQIG-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.35
Rot. Bonds8

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

(4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4644812) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4644812
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name(4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIInChI=1S/C25H23FN2O4S/c1-3-4-12-31-19-8-10-20(11-9-19)32-25(30)22-16(2)21-23(33-22)27-15-28(24(21)29)14-17-6-5-7-18(26)13-17/h5-11,13,15H,3-4,12,14H2,1-2H3
InChIKeyRSWLZCGBIUAQIG-UHFFFAOYSA-N
XLogP5.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4644812) is (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1.
What is the InChIKey of (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RSWLZCGBIUAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-3-4-12-31-19-8-10-20(11-9-19)32-25(30)22-16(2)21-23(33-22)27-15-28(24(21)29)14-17-6-5-7-18(26)13-17/h5-11,13,15H,3-4,12,14H2,1-2H3.
What are the key properties of (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4644812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).