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

C18H21F3N4O3S2 — CID 3967076

IUPACethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2C)sc2c1CCC(C)C2
InChIInChI=1S/C18H21F3N4O3S2/c1-4-28-15(27)13-10-6-5-9(2)7-11(10)30-14(13)22-12(26)8-29-17-24-23-16(25(17)3)18(19,20)21/h9H,4-8H2,1-3H3,(H,22,26)
InChIKeyIQIIRTTXIZWAGJ-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.93
Rot. Bonds6

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

ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3967076) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3967076
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC Nameethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2C)sc2c1CCC(C)C2
InChIInChI=1S/C18H21F3N4O3S2/c1-4-28-15(27)13-10-6-5-9(2)7-11(10)30-14(13)22-12(26)8-29-17-24-23-16(25(17)3)18(19,20)21/h9H,4-8H2,1-3H3,(H,22,26)
InChIKeyIQIIRTTXIZWAGJ-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-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
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-{[(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-[(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-[(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
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4183082
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4420902
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxylate
CID 4455071
Ethyl 2-({[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4601114
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5053929

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3967076) is ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2C)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IQIIRTTXIZWAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S2/c1-4-28-15(27)13-10-6-5-9(2)7-11(10)30-14(13)22-12(26)8-29-17-24-23-16(25(17)3)18(19,20)21/h9H,4-8H2,1-3H3,(H,22,26).
What are the key properties of ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3967076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).