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

C16H16N4O4S2 — CID 2214830

IUPACethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C16H16N4O4S2/c1-3-23-15(22)13-10(11-5-4-9(2)24-11)6-25-14(13)19-12(21)7-26-16-17-8-18-20-16/h4-6,8H,3,7H2,1-2H3,(H,19,21)(H,17,18,20)
InChIKeyUXRAFCINHRVTJE-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.34
Rot. Bonds7

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

ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2214830) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2214830
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C16H16N4O4S2/c1-3-23-15(22)13-10(11-5-4-9(2)24-11)6-25-14(13)19-12(21)7-26-16-17-8-18-20-16/h4-6,8H,3,7H2,1-2H3,(H,19,21)(H,17,18,20)
InChIKeyUXRAFCINHRVTJE-UHFFFAOYSA-N
XLogP3.34
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
Ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2621130
2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester
CID 2214399
Ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 2488755
ethyl 2-(2-((1H-1,2,4-triazol-3-yl)thio)acetamido)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2212639
Ethyl 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 24359073
Ethyl 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 24359140
Ethyl 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 24374788
Ethyl 2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 24375725
Ethyl 2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 24378461
Ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 24378510
Ethyl 4-(furan-2-yl)-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24383851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2214830) is ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is UXRAFCINHRVTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-3-23-15(22)13-10(11-5-4-9(2)24-11)6-25-14(13)19-12(21)7-26-16-17-8-18-20-16/h4-6,8H,3,7H2,1-2H3,(H,19,21)(H,17,18,20).
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2214830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).