methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate

C21H20N4O3S3 — CID 19723314

IUPACmethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C)s1
InChIInChI=1S/C21H20N4O3S3/c1-4-12-9-14(20(27)28-3)19(31-12)22-17(26)11-30-21-24-23-18(25(21)2)15-10-29-16-8-6-5-7-13(15)16/h5-10H,4,11H2,1-3H3,(H,22,26)
InChIKeySSXQJGGLSPSAPK-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.84
Rot. Bonds7

About methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 19723314) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID19723314
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC Namemethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C)s1
InChIInChI=1S/C21H20N4O3S3/c1-4-12-9-14(20(27)28-3)19(31-12)22-17(26)11-30-21-24-23-18(25(21)2)15-10-29-16-8-6-5-7-13(15)16/h5-10H,4,11H2,1-3H3,(H,22,26)
InChIKeySSXQJGGLSPSAPK-UHFFFAOYSA-N
XLogP4.84
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19723315
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19723767
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19715676
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19723346
methyl 5-ethyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730744
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19723352
methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19723472
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19723355
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17388132
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19723746
methyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19732041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 19723314) is methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C)s1.
What is the InChIKey of methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is SSXQJGGLSPSAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-4-12-9-14(20(27)28-3)19(31-12)22-17(26)11-30-21-24-23-18(25(21)2)15-10-29-16-8-6-5-7-13(15)16/h5-10H,4,11H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19723314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).