ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C18H18N4O4S2 — CID 2212639

IUPACethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C18H18N4O4S2/c1-3-26-17(24)15-13(11-4-6-12(25-2)7-5-11)8-27-16(15)21-14(23)9-28-18-19-10-20-22-18/h4-8,10H,3,9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyOQTLGYJWDGJOOY-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.45
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2212639) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2212639
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C18H18N4O4S2/c1-3-26-17(24)15-13(11-4-6-12(25-2)7-5-11)8-27-16(15)21-14(23)9-28-18-19-10-20-22-18/h4-8,10H,3,9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyOQTLGYJWDGJOOY-UHFFFAOYSA-N
XLogP3.45
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2212639) is ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OQTLGYJWDGJOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-3-26-17(24)15-13(11-4-6-12(25-2)7-5-11)8-27-16(15)21-14(23)9-28-18-19-10-20-22-18/h4-8,10H,3,9H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2212639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).