sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate

C15H12NNaO2S — CID 23676949

IUPACsodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESO=C([O-])C1=Cc2sc(Cc3cccnc3)cc2CC1.[Na+]
InChIInChI=1S/C15H13NO2S.Na/c17-15(18)12-4-3-11-7-13(19-14(11)8-12)6-10-2-1-5-16-9-10;/h1-2,5,7-9H,3-4,6H2,(H,17,18);/q;+1/p-1
InChIKeyQIABDPILFGMUAM-UHFFFAOYSA-M
MW293.32 g/mol
LogP-1.18
Rot. Bonds3

About sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate

sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 23676949) has the molecular formula C15H12NNaO2S and a molecular weight of 293.32 g/mol. Its IUPAC name is sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namesodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
PubChem CID23676949
Molecular FormulaC15H12NNaO2S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Namesodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESO=C([O-])C1=Cc2sc(Cc3cccnc3)cc2CC1.[Na+]
InChIInChI=1S/C15H13NO2S.Na/c17-15(18)12-4-3-11-7-13(19-14(11)8-12)6-10-2-1-5-16-9-10;/h1-2,5,7-9H,3-4,6H2,(H,17,18);/q;+1/p-1
InChIKeyQIABDPILFGMUAM-UHFFFAOYSA-M
XLogP-1.18
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-1-[[2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methyl]urea
CID 139840553
5-(pyridin-3-ylmethyl)thiophen-2-amine
CID 131279369
5-(pyridin-3-ylmethyl)thiophene-2-carbaldehyde
CID 12904582
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-(pyridin-3-ylmethyl)cyclopentene-1-carboxylic acid
CID 130992753
5-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 87629601
2-pyridin-3-ylacetyl chloride
CID 14697475
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
5-(pyridin-3-ylmethyl)thiophen-3-amine
CID 82375068
2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
CID 70505368
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-pyridin-3-ylethanol
CID 115832035
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192

Frequently Asked Questions

What is the IUPAC name of sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate (CID 23676949) is sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate is O=C([O-])C1=Cc2sc(Cc3cccnc3)cc2CC1.[Na+].
What is the InChIKey of sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is QIABDPILFGMUAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO2S.Na/c17-15(18)12-4-3-11-7-13(19-14(11)8-12)6-10-2-1-5-16-9-10;/h1-2,5,7-9H,3-4,6H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate has a molecular weight of 293.32 g/mol, XLogP of -1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(pyridin-3-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 23676949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).