ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H23N5O3S2 — CID 3130817

IUPACethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C
InChIInChI=1S/C20H23N5O3S2/c1-4-28-19(27)17-12(2)13(3)30-18(17)23-16(26)11-29-20-22-15(24-25-20)10-21-14-8-6-5-7-9-14/h5-9,21H,4,10-11H2,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyFVMDNMNJIJEJKK-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.00
Rot. Bonds9

About ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3130817) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3130817
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Nameethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C
InChIInChI=1S/C20H23N5O3S2/c1-4-28-19(27)17-12(2)13(3)30-18(17)23-16(26)11-29-20-22-15(24-25-20)10-21-14-8-6-5-7-9-14/h5-9,21H,4,10-11H2,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyFVMDNMNJIJEJKK-UHFFFAOYSA-N
XLogP4.00
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 665178
Ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618363
2-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 649528
2,4-Diethyl 5-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
CID 4291732
Ethyl 2-(2-{[4-(3-methylphenyl)-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4110693
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-(4-fluorophenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3259073
2,4-Diethyl 5-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
CID 3275210
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-{[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3130817) is ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is FVMDNMNJIJEJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-4-28-19(27)17-12(2)13(3)30-18(17)23-16(26)11-29-20-22-15(24-25-20)10-21-14-8-6-5-7-9-14/h5-9,21H,4,10-11H2,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3130817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).