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

C21H26N4O3S3 — CID 19719353

IUPACmethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3sc(CC)cc3C(=O)OC)n2CC)cs1
InChIInChI=1S/C21H26N4O3S3/c1-5-8-15-9-13(11-29-15)18-23-24-21(25(18)7-3)30-12-17(26)22-19-16(20(27)28-4)10-14(6-2)31-19/h9-11H,5-8,12H2,1-4H3,(H,22,26)
InChIKeyGHFVUGOCVURBLT-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.12
Rot. Bonds10

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

methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19719353) has the molecular formula C21H26N4O3S3 and a molecular weight of 478.67 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19719353
Molecular FormulaC21H26N4O3S3
Molecular Weight478.67 g/mol
Exact Mass478.12
IUPAC Namemethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3sc(CC)cc3C(=O)OC)n2CC)cs1
InChIInChI=1S/C21H26N4O3S3/c1-5-8-15-9-13(11-29-15)18-23-24-21(25(18)7-3)30-12-17(26)22-19-16(20(27)28-4)10-14(6-2)31-19/h9-11H,5-8,12H2,1-4H3,(H,22,26)
InChIKeyGHFVUGOCVURBLT-UHFFFAOYSA-N
XLogP5.12
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
methyl 2-[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17303077
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
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
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
methyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19719345
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 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19719404
methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19718875
ethyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19719340
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719393

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 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) is methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCCc1cc(-c2nnc(SCC(=O)Nc3sc(CC)cc3C(=O)OC)n2CC)cs1.
What is the InChIKey of methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is GHFVUGOCVURBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S3/c1-5-8-15-9-13(11-29-15)18-23-24-21(25(18)7-3)30-12-17(26)22-19-16(20(27)28-4)10-14(6-2)31-19/h9-11H,5-8,12H2,1-4H3,(H,22,26).
What are the key properties of methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 478.67 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19719353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).