4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one

C21H15N3O2S — CID 173478629

IUPAC4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one
SMILESCc1c(N)c2nc3ccccc3n2c(=O)c1=Cc1sc2ccccc2c1O
InChIInChI=1S/C21H15N3O2S/c1-11-13(10-17-19(25)12-6-2-5-9-16(12)27-17)21(26)24-15-8-4-3-7-14(15)23-20(24)18(11)22/h2-10,25H,22H2,1H3
InChIKeyLFMQIDOPUBRQNY-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.21
Rot. Bonds1

About 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one

4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one (PubChem CID 173478629) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one
PubChem CID173478629
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one
SMILESCc1c(N)c2nc3ccccc3n2c(=O)c1=Cc1sc2ccccc2c1O
InChIInChI=1S/C21H15N3O2S/c1-11-13(10-17-19(25)12-6-2-5-9-16(12)27-17)21(26)24-15-8-4-3-7-14(15)23-20(24)18(11)22/h2-10,25H,22H2,1H3
InChIKeyLFMQIDOPUBRQNY-UHFFFAOYSA-N
XLogP3.21
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135452034
17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 818905
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
5-[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carboxamide
CID 135699107
19-methyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 21125027
2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate
CID 135572000
11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4971786
2-ethenyl-4-ethylidene-3-methylpyrido[1,2-a]benzimidazol-1-one
CID 137095527
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one?
The IUPAC name of 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one (CID 173478629) is 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one.
What is the SMILES notation for 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one?
The canonical SMILES for 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one is Cc1c(N)c2nc3ccccc3n2c(=O)c1=Cc1sc2ccccc2c1O.
What is the InChIKey of 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one?
The InChIKey is LFMQIDOPUBRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-11-13(10-17-19(25)12-6-2-5-9-16(12)27-17)21(26)24-15-8-4-3-7-14(15)23-20(24)18(11)22/h2-10,25H,22H2,1H3.
What are the key properties of 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one?
4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one has a molecular weight of 373.44 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methylpyrido[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 173478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).