ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H14F2N2O3S — CID 46346828

IUPACethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(OCc3ccc(F)c(F)c3)c2c1C
InChIInChI=1S/C17H14F2N2O3S/c1-3-23-17(22)14-9(2)13-15(20-8-21-16(13)25-14)24-7-10-4-5-11(18)12(19)6-10/h4-6,8H,3,7H2,1-2H3
InChIKeyBBXMBDONKGBVED-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.03
Rot. Bonds5

About ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46346828) has the molecular formula C17H14F2N2O3S and a molecular weight of 364.37 g/mol. Its IUPAC name is ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID46346828
Molecular FormulaC17H14F2N2O3S
Molecular Weight364.37 g/mol
Exact Mass364.07
IUPAC Nameethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(OCc3ccc(F)c(F)c3)c2c1C
InChIInChI=1S/C17H14F2N2O3S/c1-3-23-17(22)14-9(2)13-15(20-8-21-16(13)25-14)24-7-10-4-5-11(18)12(19)6-10/h4-6,8H,3,7H2,1-2H3
InChIKeyBBXMBDONKGBVED-UHFFFAOYSA-N
XLogP4.03
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 46346828) is ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(OCc3ccc(F)c(F)c3)c2c1C.
What is the InChIKey of ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BBXMBDONKGBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S/c1-3-23-17(22)14-9(2)13-15(20-8-21-16(13)25-14)24-7-10-4-5-11(18)12(19)6-10/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-difluorophenyl)methoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46346828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).