methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate

C20H26N4O3S2 — CID 17262292

IUPACmethyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESC=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1C1CCCC1
InChIInChI=1S/C20H26N4O3S2/c1-4-10-24-17(13-8-6-7-9-13)22-23-20(24)28-12-16(25)21-18-15(19(26)27-3)11-14(5-2)29-18/h4,11,13H,1,5-10,12H2,2-3H3,(H,21,25)
InChIKeyZQESUWNJEWPHKW-UHFFFAOYSA-N
MW434.59 g/mol
LogP4.26
Rot. Bonds9

About methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 17262292) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID17262292
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Namemethyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESC=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1C1CCCC1
InChIInChI=1S/C20H26N4O3S2/c1-4-10-24-17(13-8-6-7-9-13)22-23-20(24)28-12-16(25)21-18-15(19(26)27-3)11-14(5-2)29-18/h4,11,13H,1,5-10,12H2,2-3H3,(H,21,25)
InChIKeyZQESUWNJEWPHKW-UHFFFAOYSA-N
XLogP4.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17266092
methyl 2-[[2-[[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17304003
methyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19732041
methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17301107
methyl 2-[[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19726883
methyl 5-ethyl-2-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17304421
methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17303250
methyl 2-[[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19726893
methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19641286
methyl 2-[[2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19726621
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19715676
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 17262292) is methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1C1CCCC1.
What is the InChIKey of methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is ZQESUWNJEWPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-4-10-24-17(13-8-6-7-9-13)22-23-20(24)28-12-16(25)21-18-15(19(26)27-3)11-14(5-2)29-18/h4,11,13H,1,5-10,12H2,2-3H3,(H,21,25).
What are the key properties of methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 434.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 17262292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).