ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C23H23N5O3S — CID 53321323

IUPACethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIInChI=1S/C23H23N5O3S/c1-5-31-23(29)20-14(3)19-21(24)26-18(27-22(19)32-20)9-7-15-6-8-16(17(10-15)30-4)28-11-13(2)25-12-28/h6-12H,5H2,1-4H3,(H2,24,26,27)/b9-7+
InChIKeyDCEQBIIVSVFVIF-VQHVLOKHSA-N
MW449.54 g/mol
LogP4.43
Rot. Bonds6

About ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 53321323) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID53321323
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Nameethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIInChI=1S/C23H23N5O3S/c1-5-31-23(29)20-14(3)19-21(24)26-18(27-22(19)32-20)9-7-15-6-8-16(17(10-15)30-4)28-11-13(2)25-12-28/h6-12H,5H2,1-4H3,(H2,24,26,27)/b9-7+
InChIKeyDCEQBIIVSVFVIF-VQHVLOKHSA-N
XLogP4.43
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 53321323) is ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DCEQBIIVSVFVIF-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-5-31-23(29)20-14(3)19-21(24)26-18(27-22(19)32-20)9-7-15-6-8-16(17(10-15)30-4)28-11-13(2)25-12-28/h6-12H,5H2,1-4H3,(H2,24,26,27)/b9-7+.
What are the key properties of ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53321323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).