methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate

C16H17NO2S — CID 15730137

IUPACmethyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
SMILESCOC(=O)C1CCc2sc(Cc3cccnc3)cc2C1
InChIInChI=1S/C16H17NO2S/c1-19-16(18)12-4-5-15-13(8-12)9-14(20-15)7-11-3-2-6-17-10-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyNXGONAQBSDMBOE-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate

methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate (PubChem CID 15730137) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
PubChem CID15730137
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
SMILESCOC(=O)C1CCc2sc(Cc3cccnc3)cc2C1
InChIInChI=1S/C16H17NO2S/c1-19-16(18)12-4-5-15-13(8-12)9-14(20-15)7-11-3-2-6-17-10-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyNXGONAQBSDMBOE-UHFFFAOYSA-N
XLogP3.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate (CID 15730137) is methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate is COC(=O)C1CCc2sc(Cc3cccnc3)cc2C1.
What is the InChIKey of methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate?
The InChIKey is NXGONAQBSDMBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-16(18)12-4-5-15-13(8-12)9-14(20-15)7-11-3-2-6-17-10-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate?
methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 15730137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).