ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C22H20N4O4S2 — CID 1187054

IUPACethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C22H20N4O4S2/c1-3-30-21(28)19-16(14-7-9-15(29-2)10-8-14)12-31-20(19)23-18(27)13-32-22-25-24-17-6-4-5-11-26(17)22/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyRJNBWJQDBJOPMY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 1187054) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID1187054
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C22H20N4O4S2/c1-3-30-21(28)19-16(14-7-9-15(29-2)10-8-14)12-31-20(19)23-18(27)13-32-22-25-24-17-6-4-5-11-26(17)22/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyRJNBWJQDBJOPMY-UHFFFAOYSA-N
XLogP4.37
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 1187054) is ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc2ccccn12.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is RJNBWJQDBJOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-3-30-21(28)19-16(14-7-9-15(29-2)10-8-14)12-31-20(19)23-18(27)13-32-22-25-24-17-6-4-5-11-26(17)22/h4-12H,3,13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1187054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).