methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H21N7O3S2 — CID 649609

IUPACmethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc(C)c1C
InChIInChI=1S/C20H21N7O3S2/c1-11-12(2)32-18(17(11)19(29)30-4)21-16(28)10-31-20-24-23-15(26(20)3)9-27-14-8-6-5-7-13(14)22-25-27/h5-8H,9-10H2,1-4H3,(H,21,28)
InChIKeyZEFXHVYJLQVTKE-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.80
Rot. Bonds7

About methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 649609) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID649609
Molecular FormulaC20H21N7O3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC Namemethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc(C)c1C
InChIInChI=1S/C20H21N7O3S2/c1-11-12(2)32-18(17(11)19(29)30-4)21-16(28)10-31-20-24-23-15(26(20)3)9-27-14-8-6-5-7-13(14)22-25-27/h5-8H,9-10H2,1-4H3,(H,21,28)
InChIKeyZEFXHVYJLQVTKE-UHFFFAOYSA-N
XLogP2.80
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

ethyl 2-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2947800
ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999022
ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2104638
CID 2999963
CID 2999963
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3184407
ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905146
Ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 4845382
ethyl 6-methyl-2-[({[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5291235
ethyl 6-methyl-2-{[(10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 135474997
ethyl 2-({[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5291581
Ethyl 2-(2-benzimidazol-2-ylthioacetylamino)-6-methyl-4,5,6,7-tetrahydrothioph eno[2,3-c]pyridine-3-carboxylate
CID 1071314
Ethyl 2-(2-{[5-(1,2,3-benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 3184400

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 649609) is methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZEFXHVYJLQVTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c1-11-12(2)32-18(17(11)19(29)30-4)21-16(28)10-31-20-24-23-15(26(20)3)9-27-14-8-6-5-7-13(14)22-25-27/h5-8H,9-10H2,1-4H3,(H,21,28).
What are the key properties of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 649609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).