ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C17H14F2N2O3S — CID 26454856

IUPACethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(Oc3ccc(F)c(F)c3)c2c1C
InChIInChI=1S/C17H14F2N2O3S/c1-4-23-17(22)14-8(2)13-15(20-9(3)21-16(13)25-14)24-10-5-6-11(18)12(19)7-10/h5-7H,4H2,1-3H3
InChIKeyZACCECGIERPNGD-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.56
Rot. Bonds4

About ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 26454856) has the molecular formula C17H14F2N2O3S and a molecular weight of 364.37 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID26454856
Molecular FormulaC17H14F2N2O3S
Molecular Weight364.37 g/mol
Exact Mass364.07
IUPAC Nameethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(Oc3ccc(F)c(F)c3)c2c1C
InChIInChI=1S/C17H14F2N2O3S/c1-4-23-17(22)14-8(2)13-15(20-9(3)21-16(13)25-14)24-10-5-6-11(18)12(19)7-10/h5-7H,4H2,1-3H3
InChIKeyZACCECGIERPNGD-UHFFFAOYSA-N
XLogP4.56
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,5-dimethyl-4-(1-methylpyrazol-4-yl)oxythieno[2,3-d]pyrimidine-6-carboxylate
CID 133487382
methyl 2,5-dimethyl-4-quinoxalin-6-yloxythieno[2,3-d]pyrimidine-6-carboxylate
CID 133406573
methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
CID 26441937
ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2084941
ethyl 2-[(1R)-1-(3,4-difluorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7542470
ethyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate
CID 9251221
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
(4-chlorophenyl)methyl 2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55522061
ethyl 4-[(3-methoxyphenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26442056
ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
ethyl 4-[ethyl(2-hydroxyethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28848730
3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
CID 122059527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 26454856) is ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(Oc3ccc(F)c(F)c3)c2c1C.
What is the InChIKey of ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZACCECGIERPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S/c1-4-23-17(22)14-8(2)13-15(20-9(3)21-16(13)25-14)24-10-5-6-11(18)12(19)7-10/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 26454856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).