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

C17H15FN2O3S — CID 709028

IUPACethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C17H15FN2O3S/c1-3-23-17(22)14-10(2)13-15(24-14)19-9-20(16(13)21)8-11-4-6-12(18)7-5-11/h4-7,9H,3,8H2,1-2H3
InChIKeySEPDJPLIRANTLF-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.13
Rot. Bonds4

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

ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 709028) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID709028
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C17H15FN2O3S/c1-3-23-17(22)14-10(2)13-15(24-14)19-9-20(16(13)21)8-11-4-6-12(18)7-5-11/h4-7,9H,3,8H2,1-2H3
InChIKeySEPDJPLIRANTLF-UHFFFAOYSA-N
XLogP3.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 709028) is ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(Cc3ccc(F)cc3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SEPDJPLIRANTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-3-23-17(22)14-10(2)13-15(24-14)19-9-20(16(13)21)8-11-4-6-12(18)7-5-11/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 709028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).