ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C22H23FN2O4S2 — CID 3514266

IUPACethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3ccccc3F)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C22H23FN2O4S2/c1-3-28-21(27)18-13(2)17-19(31-18)24-22(30-12-14-7-4-5-9-16(14)23)25(20(17)26)11-15-8-6-10-29-15/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3
InChIKeyYDCCAEMDTPZHFJ-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.55
Rot. Bonds7

About ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3514266) has the molecular formula C22H23FN2O4S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3514266
Molecular FormulaC22H23FN2O4S2
Molecular Weight462.57 g/mol
Exact Mass462.11
IUPAC Nameethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3ccccc3F)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C22H23FN2O4S2/c1-3-28-21(27)18-13(2)17-19(31-18)24-22(30-12-14-7-4-5-9-16(14)23)25(20(17)26)11-15-8-6-10-29-15/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3
InChIKeyYDCCAEMDTPZHFJ-UHFFFAOYSA-N
XLogP4.55
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[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 ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 3514266) is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3ccccc3F)n(CC3CCCO3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YDCCAEMDTPZHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S2/c1-3-28-21(27)18-13(2)17-19(31-18)24-22(30-12-14-7-4-5-9-16(14)23)25(20(17)26)11-15-8-6-10-29-15/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3.
What are the key properties of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3514266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).