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

C13H11N2NaO2S — CID 23663981

IUPACsodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESO=C([O-])C1=Cc2sc(Cn3ccnc3)cc2CC1.[Na+]
InChIInChI=1S/C13H12N2O2S.Na/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15;/h3-6,8H,1-2,7H2,(H,16,17);/q;+1/p-1
InChIKeyBGXXYHIWOXFRLF-UHFFFAOYSA-M
MW282.30 g/mol
LogP-1.92
Rot. Bonds3

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

sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 23663981) has the molecular formula C13H11N2NaO2S and a molecular weight of 282.30 g/mol. Its IUPAC name is sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namesodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
PubChem CID23663981
Molecular FormulaC13H11N2NaO2S
Molecular Weight282.30 g/mol
Exact Mass282.04
IUPAC Namesodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESO=C([O-])C1=Cc2sc(Cn3ccnc3)cc2CC1.[Na+]
InChIInChI=1S/C13H12N2O2S.Na/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15;/h3-6,8H,1-2,7H2,(H,16,17);/q;+1/p-1
InChIKeyBGXXYHIWOXFRLF-UHFFFAOYSA-M
XLogP-1.92
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate (CID 23663981) is sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate is O=C([O-])C1=Cc2sc(Cn3ccnc3)cc2CC1.[Na+].
What is the InChIKey of sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is BGXXYHIWOXFRLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O2S.Na/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15;/h3-6,8H,1-2,7H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate has a molecular weight of 282.30 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 23663981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).