methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate

C15H17N3O2S — CID 103105835

IUPACmethyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC1Cc2ccccc2S1
InChIInChI=1S/C15H17N3O2S/c1-3-12-14(15(19)20-2)16-17-18(12)9-11-8-10-6-4-5-7-13(10)21-11/h4-7,11H,3,8-9H2,1-2H3
InChIKeyANMMUHSTHSGYRV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.34
Rot. Bonds4

About methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate

methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate (PubChem CID 103105835) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate
PubChem CID103105835
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Namemethyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC1Cc2ccccc2S1
InChIInChI=1S/C15H17N3O2S/c1-3-12-14(15(19)20-2)16-17-18(12)9-11-8-10-6-4-5-7-13(10)21-11/h4-7,11H,3,8-9H2,1-2H3
InChIKeyANMMUHSTHSGYRV-UHFFFAOYSA-N
XLogP2.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate (CID 103105835) is methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CC1Cc2ccccc2S1.
What is the InChIKey of methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
The InChIKey is ANMMUHSTHSGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-12-14(15(19)20-2)16-17-18(12)9-11-8-10-6-4-5-7-13(10)21-11/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).