(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C22H13N3O2S — CID 135452034

IUPAC(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C\c1sc2ccccc2c1O
InChIInChI=1S/C22H13N3O2S/c1-12-14(10-19-20(26)13-6-2-5-9-18(13)28-19)22(27)25-17-8-4-3-7-16(17)24-21(25)15(12)11-23/h2-10,26H,1H3/b14-10-
InChIKeyIGQPDHAPQJYRTH-UVTDQMKNSA-N
MW383.43 g/mol
LogP3.50
Rot. Bonds1

About (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 135452034) has the molecular formula C22H13N3O2S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID135452034
Molecular FormulaC22H13N3O2S
Molecular Weight383.43 g/mol
Exact Mass383.07
IUPAC Name(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C\c1sc2ccccc2c1O
InChIInChI=1S/C22H13N3O2S/c1-12-14(10-19-20(26)13-6-2-5-9-18(13)28-19)22(27)25-17-8-4-3-7-16(17)24-21(25)15(12)11-23/h2-10,26H,1H3/b14-10-
InChIKeyIGQPDHAPQJYRTH-UVTDQMKNSA-N
XLogP3.50
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 135452034) is (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C\c1sc2ccccc2c1O.
What is the InChIKey of (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is IGQPDHAPQJYRTH-UVTDQMKNSA-N. The full InChI is InChI=1S/C22H13N3O2S/c1-12-14(10-19-20(26)13-6-2-5-9-18(13)28-19)22(27)25-17-8-4-3-7-16(17)24-21(25)15(12)11-23/h2-10,26H,1H3/b14-10-.
What are the key properties of (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 383.43 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 135452034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).