ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21FN4O2S — CID 3317952

IUPACethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C20H21FN4O2S/c1-3-27-20(26)17-13(2)16-18(22-12-23-19(16)28-17)25-10-8-24(9-11-25)15-7-5-4-6-14(15)21/h4-7,12H,3,8-11H2,1-2H3
InChIKeyYXOFARRBYYVHFS-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.64
Rot. Bonds4

About ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3317952) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3317952
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C20H21FN4O2S/c1-3-27-20(26)17-13(2)16-18(22-12-23-19(16)28-17)25-10-8-24(9-11-25)15-7-5-4-6-14(15)21/h4-7,12H,3,8-11H2,1-2H3
InChIKeyYXOFARRBYYVHFS-UHFFFAOYSA-N
XLogP3.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 3317952) is ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YXOFARRBYYVHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-3-27-20(26)17-13(2)16-18(22-12-23-19(16)28-17)25-10-8-24(9-11-25)15-7-5-4-6-14(15)21/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3317952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).