ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H21F3N4O3S2 — CID 3882769

IUPACethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C(F)(F)F)n2C)sc2c1CCCC2
InChIInChI=1S/C18H21F3N4O3S2/c1-4-28-15(27)12-10-7-5-6-8-11(10)30-14(12)22-13(26)9(2)29-17-24-23-16(25(17)3)18(19,20)21/h9H,4-8H2,1-3H3,(H,22,26)
InChIKeyVXXDFUIXVXFJGQ-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3882769) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3882769
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC Nameethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C(F)(F)F)n2C)sc2c1CCCC2
InChIInChI=1S/C18H21F3N4O3S2/c1-4-28-15(27)12-10-7-5-6-8-11(10)30-14(12)22-13(26)9(2)29-17-24-23-16(25(17)3)18(19,20)21/h9H,4-8H2,1-3H3,(H,22,26)
InChIKeyVXXDFUIXVXFJGQ-UHFFFAOYSA-N
XLogP4.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

2-[(7-Difluoromethyl-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 655388
5-Acetyl-4-methyl-2-[2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 656211
Ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618363
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
ethyl 2-[({[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2202776
ethyl 2-(2-((4-benzyl-5-((2-fluorobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4386984
Ethyl 2-{2-[(4-benzyl-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5205001
Ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3373269
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxylate
CID 3495244
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4154776
Ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4171192
Ethyl 2-{2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4177551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3882769) is ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C(F)(F)F)n2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VXXDFUIXVXFJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S2/c1-4-28-15(27)12-10-7-5-6-8-11(10)30-14(12)22-13(26)9(2)29-17-24-23-16(25(17)3)18(19,20)21/h9H,4-8H2,1-3H3,(H,22,26).
What are the key properties of ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3882769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).