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

C16H13ClFN3O2S — CID 1069990

IUPACethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1C
InChIInChI=1S/C16H13ClFN3O2S/c1-3-23-16(22)13-8(2)12-14(19-7-20-15(12)24-13)21-9-4-5-11(18)10(17)6-9/h4-7H,3H2,1-2H3,(H,19,20,21)
InChIKeyDJPHLVTXAGISFL-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.71
Rot. Bonds4

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

ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1069990) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1069990
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC Nameethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1C
InChIInChI=1S/C16H13ClFN3O2S/c1-3-23-16(22)13-8(2)12-14(19-7-20-15(12)24-13)21-9-4-5-11(18)10(17)6-9/h4-7H,3H2,1-2H3,(H,19,20,21)
InChIKeyDJPHLVTXAGISFL-UHFFFAOYSA-N
XLogP4.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 1069990) is ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1C.
What is the InChIKey of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DJPHLVTXAGISFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c1-3-23-16(22)13-8(2)12-14(19-7-20-15(12)24-13)21-9-4-5-11(18)10(17)6-9/h4-7H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1069990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).