ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate

C21H19N5O4S — CID 25491110

IUPACethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C21H19N5O4S/c1-4-30-20(28)17-15(11-16(31-17)13-5-7-14(29-3)8-6-13)23-19(27)18-24-21-22-10-9-12(2)26(21)25-18/h5-11H,4H2,1-3H3,(H,23,27)
InChIKeyILHYFPMYISSLRB-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.60
Rot. Bonds6

About ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate

ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 25491110) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID25491110
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Nameethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C21H19N5O4S/c1-4-30-20(28)17-15(11-16(31-17)13-5-7-14(29-3)8-6-13)23-19(27)18-24-21-22-10-9-12(2)26(21)25-18/h5-11H,4H2,1-3H3,(H,23,27)
InChIKeyILHYFPMYISSLRB-UHFFFAOYSA-N
XLogP3.60
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate (CID 25491110) is ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is ILHYFPMYISSLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-4-30-20(28)17-15(11-16(31-17)13-5-7-14(29-3)8-6-13)23-19(27)18-24-21-22-10-9-12(2)26(21)25-18/h5-11H,4H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 25491110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).