3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile

C13H11N3OS — CID 70351436

IUPAC3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(O)C(Cn1ccnc1)S2
InChIInChI=1S/C13H11N3OS/c14-6-9-1-2-11-10(5-9)13(17)12(18-11)7-16-4-3-15-8-16/h1-5,8,12-13,17H,7H2
InChIKeyVVPLCEUTOQSGCU-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.96
Rot. Bonds2

About 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile

3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile (PubChem CID 70351436) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile
PubChem CID70351436
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(O)C(Cn1ccnc1)S2
InChIInChI=1S/C13H11N3OS/c14-6-9-1-2-11-10(5-9)13(17)12(18-11)7-16-4-3-15-8-16/h1-5,8,12-13,17H,7H2
InChIKeyVVPLCEUTOQSGCU-UHFFFAOYSA-N
XLogP1.96
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile (CID 70351436) is 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile is N#Cc1ccc2c(c1)C(O)C(Cn1ccnc1)S2.
What is the InChIKey of 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile?
The InChIKey is VVPLCEUTOQSGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-6-9-1-2-11-10(5-9)13(17)12(18-11)7-16-4-3-15-8-16/h1-5,8,12-13,17H,7H2.
What are the key properties of 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile?
3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 70351436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).