ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19N3O2S — CID 14666482

IUPACethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2nc3ccc(C)cc3n2)sc2c1CCCC2
InChIInChI=1S/C18H19N3O2S/c1-3-23-18(22)16-12-6-4-5-7-15(12)24-17(16)21-19-13-9-8-11(2)10-14(13)20-21/h8-10H,3-7H2,1-2H3
InChIKeyHLKXFZNLWUMZSC-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.85
Rot. Bonds3

About ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 14666482) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID14666482
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2nc3ccc(C)cc3n2)sc2c1CCCC2
InChIInChI=1S/C18H19N3O2S/c1-3-23-18(22)16-12-6-4-5-7-15(12)24-17(16)21-19-13-9-8-11(2)10-14(13)20-21/h8-10H,3-7H2,1-2H3
InChIKeyHLKXFZNLWUMZSC-UHFFFAOYSA-N
XLogP3.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 14666482) is ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2nc3ccc(C)cc3n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HLKXFZNLWUMZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-23-18(22)16-12-6-4-5-7-15(12)24-17(16)21-19-13-9-8-11(2)10-14(13)20-21/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 341.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 14666482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).