ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C16H19N5O3S — CID 51317379

IUPACethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)Cn1cnnc1C#N
InChIInChI=1S/C16H19N5O3S/c1-4-24-16(23)14-11(5-10(2)3)8-25-15(14)19-13(22)7-21-9-18-20-12(21)6-17/h8-10H,4-5,7H2,1-3H3,(H,19,22)
InChIKeyQXINJGVXHTUORZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.23
Rot. Bonds7

About ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 51317379) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID51317379
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Nameethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)Cn1cnnc1C#N
InChIInChI=1S/C16H19N5O3S/c1-4-24-16(23)14-11(5-10(2)3)8-25-15(14)19-13(22)7-21-9-18-20-12(21)6-17/h8-10H,4-5,7H2,1-3H3,(H,19,22)
InChIKeyQXINJGVXHTUORZ-UHFFFAOYSA-N
XLogP2.23
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7845165
ethyl 2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 33376887
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55381591
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 24590679
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7779066
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4817547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 51317379) is ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)Cn1cnnc1C#N.
What is the InChIKey of ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is QXINJGVXHTUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-4-24-16(23)14-11(5-10(2)3)8-25-15(14)19-13(22)7-21-9-18-20-12(21)6-17/h8-10H,4-5,7H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 361.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 51317379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).