ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C21H26N4O4S2 — CID 4817547

IUPACethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C21H26N4O4S2/c1-6-28-20(27)17-14(9-12(2)3)10-30-19(17)22-16(26)11-31-21-24-23-18(25(21)5)15-7-8-29-13(15)4/h7-8,10,12H,6,9,11H2,1-5H3,(H,22,26)
InChIKeyQWRXTUQMUUPXKC-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.55
Rot. Bonds9

About ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 4817547) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID4817547
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Nameethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C21H26N4O4S2/c1-6-28-20(27)17-14(9-12(2)3)10-30-19(17)22-16(26)11-31-21-24-23-18(25(21)5)15-7-8-29-13(15)4/h7-8,10,12H,6,9,11H2,1-5H3,(H,22,26)
InChIKeyQWRXTUQMUUPXKC-UHFFFAOYSA-N
XLogP4.55
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 55322438
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7845165
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3492820
methyl 2-[2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 35168095
ethyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19642444
methyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19726063
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213880
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 29322147
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378112
ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19726233
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
methyl 4-ethyl-5-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19726326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 4817547) is ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(-c2ccoc2C)n1C.
What is the InChIKey of ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is QWRXTUQMUUPXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-6-28-20(27)17-14(9-12(2)3)10-30-19(17)22-16(26)11-31-21-24-23-18(25(21)5)15-7-8-29-13(15)4/h7-8,10,12H,6,9,11H2,1-5H3,(H,22,26).
What are the key properties of ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 462.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 4817547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).