ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C23H26FN3O4S — CID 58421501

IUPACethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCC(OC)CC3)c2c1C
InChIInChI=1S/C23H26FN3O4S/c1-4-30-23(28)20-13(2)19-21(25-12-26-22(19)32-20)27-17-10-5-14(24)11-18(17)31-16-8-6-15(29-3)7-9-16/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,25,26,27)
InChIKeyXXSCULOMZGIQKL-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.40
Rot. Bonds7

About ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58421501) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58421501
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Nameethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCC(OC)CC3)c2c1C
InChIInChI=1S/C23H26FN3O4S/c1-4-30-23(28)20-13(2)19-21(25-12-26-22(19)32-20)27-17-10-5-14(24)11-18(17)31-16-8-6-15(29-3)7-9-16/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,25,26,27)
InChIKeyXXSCULOMZGIQKL-UHFFFAOYSA-N
XLogP5.40
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58421501) is ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCC(OC)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XXSCULOMZGIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-4-30-23(28)20-13(2)19-21(25-12-26-22(19)32-20)27-17-10-5-14(24)11-18(17)31-16-8-6-15(29-3)7-9-16/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58421501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).