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

C16H13FN2O3S — CID 725290

IUPACmethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C16H13FN2O3S/c1-9-12-14(23-13(9)16(21)22-2)18-8-19(15(12)20)7-10-3-5-11(17)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyCTUMDUONLAHDPE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.74
Rot. Bonds3

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

methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 725290) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID725290
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C16H13FN2O3S/c1-9-12-14(23-13(9)16(21)22-2)18-8-19(15(12)20)7-10-3-5-11(17)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyCTUMDUONLAHDPE-UHFFFAOYSA-N
XLogP2.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-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 methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 725290) is methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CTUMDUONLAHDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-9-12-14(23-13(9)16(21)22-2)18-8-19(15(12)20)7-10-3-5-11(17)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 725290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).