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

C22H22F2N2O4S2 — CID 4099639

IUPACethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3c(F)cccc3F)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C22H22F2N2O4S2/c1-3-29-21(28)18-12(2)17-19(32-18)25-22(26(20(17)27)10-13-6-5-9-30-13)31-11-14-15(23)7-4-8-16(14)24/h4,7-8,13H,3,5-6,9-11H2,1-2H3
InChIKeyDDHSGOJEHXQDAD-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.69
Rot. Bonds7

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

ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4099639) has the molecular formula C22H22F2N2O4S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4099639
Molecular FormulaC22H22F2N2O4S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Nameethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3c(F)cccc3F)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C22H22F2N2O4S2/c1-3-29-21(28)18-12(2)17-19(32-18)25-22(26(20(17)27)10-13-6-5-9-30-13)31-11-14-15(23)7-4-8-16(14)24/h4,7-8,13H,3,5-6,9-11H2,1-2H3
InChIKeyDDHSGOJEHXQDAD-UHFFFAOYSA-N
XLogP4.69
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 4099639) is ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3c(F)cccc3F)n(CC3CCCO3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DDHSGOJEHXQDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4S2/c1-3-29-21(28)18-12(2)17-19(32-18)25-22(26(20(17)27)10-13-6-5-9-30-13)31-11-14-15(23)7-4-8-16(14)24/h4,7-8,13H,3,5-6,9-11H2,1-2H3.
What are the key properties of ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4099639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).