ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C14H16N4O3S2 — CID 2214217

IUPACethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2
InChIInChI=1S/C14H16N4O3S2/c1-2-21-13(20)11-8-4-3-5-9(8)23-12(11)17-10(19)6-22-14-15-7-16-18-14/h7H,2-6H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyHTASRGUQBHVCDB-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.26
Rot. Bonds6

About ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2214217) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2214217
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Nameethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2
InChIInChI=1S/C14H16N4O3S2/c1-2-21-13(20)11-8-4-3-5-9(8)23-12(11)17-10(19)6-22-14-15-7-16-18-14/h7H,2-6H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyHTASRGUQBHVCDB-UHFFFAOYSA-N
XLogP2.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-3-methyl-5-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2193853
4,5-Dimethyl-2-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 648007
Ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1265472
ethyl 4,5-dimethyl-2-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2204965
Ethyl 5-ethyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630233
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24687381
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24982846
ethyl 5-acetyl-4-methyl-2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 1797289
propan-2-yl 2-({[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2099730
methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2999701
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 16281285
2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester
CID 2214399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2214217) is ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HTASRGUQBHVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-2-21-13(20)11-8-4-3-5-9(8)23-12(11)17-10(19)6-22-14-15-7-16-18-14/h7H,2-6H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2214217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).