ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C22H28N4O3S3 — CID 19720128

IUPACethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(-c2csc(C(C)C)c2)n1CC
InChIInChI=1S/C22H28N4O3S3/c1-6-15-10-16(21(28)29-8-3)20(32-15)23-18(27)12-31-22-25-24-19(26(22)7-2)14-9-17(13(4)5)30-11-14/h9-11,13H,6-8,12H2,1-5H3,(H,23,27)
InChIKeyDQQPGUPRUUSCJR-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.68
Rot. Bonds10

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

ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19720128) has the molecular formula C22H28N4O3S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19720128
Molecular FormulaC22H28N4O3S3
Molecular Weight492.69 g/mol
Exact Mass492.13
IUPAC Nameethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(-c2csc(C(C)C)c2)n1CC
InChIInChI=1S/C22H28N4O3S3/c1-6-15-10-16(21(28)29-8-3)20(32-15)23-18(27)12-31-22-25-24-19(26(22)7-2)14-9-17(13(4)5)30-11-14/h9-11,13H,6-8,12H2,1-5H3,(H,23,27)
InChIKeyDQQPGUPRUUSCJR-UHFFFAOYSA-N
XLogP5.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19719353
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17301699
ethyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19719354
ethyl 2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19642217
ethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4821367
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19640217
methyl 2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19720130
methyl 2-[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17303077
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720174
methyl 2-[[2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19718574
methyl 2-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19641872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19720128) is ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(-c2csc(C(C)C)c2)n1CC.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DQQPGUPRUUSCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S3/c1-6-15-10-16(21(28)29-8-3)20(32-15)23-18(27)12-31-22-25-24-19(26(22)7-2)14-9-17(13(4)5)30-11-14/h9-11,13H,6-8,12H2,1-5H3,(H,23,27).
What are the key properties of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 492.69 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19720128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).