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

C20H22N4O4S2 — CID 135623640

IUPACethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)sc(C)c1CC
InChIInChI=1S/C20H22N4O4S2/c1-4-12-11(3)30-18(16(12)19(27)28-5-2)21-15(26)10-29-20-22-17(23-24-20)13-8-6-7-9-14(13)25/h6-9,25H,4-5,10H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyRUICFBDOWIDRKV-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.02
Rot. Bonds8

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

ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 135623640) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID135623640
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Nameethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)sc(C)c1CC
InChIInChI=1S/C20H22N4O4S2/c1-4-12-11(3)30-18(16(12)19(27)28-5-2)21-15(26)10-29-20-22-17(23-24-20)13-8-6-7-9-14(13)25/h6-9,25H,4-5,10H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKeyRUICFBDOWIDRKV-UHFFFAOYSA-N
XLogP4.02
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 21382917
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
ethyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 25192882
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 4-ethyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 8987932
ethyl 2-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 137058773
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5031541
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3165677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 135623640) is ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is RUICFBDOWIDRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-4-12-11(3)30-18(16(12)19(27)28-5-2)21-15(26)10-29-20-22-17(23-24-20)13-8-6-7-9-14(13)25/h6-9,25H,4-5,10H2,1-3H3,(H,21,26)(H,22,23,24).
What are the key properties of ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 135623640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).