(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

C17H11N5S — CID 911745

IUPAC(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccsc1)Nc1ccccc12
InChIInChI=1S/C17H11N5S/c18-7-11-15(10-5-6-23-9-10)12(8-19)17-21-13-3-1-2-4-14(13)22(17)16(11)20/h1-6,9,15,21H,20H2/t15-/m0/s1
InChIKeyPQTQGGBRXIAICA-HNNXBMFYSA-N
MW317.38 g/mol
LogP3.21
Rot. Bonds1

About (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (PubChem CID 911745) has the molecular formula C17H11N5S and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
PubChem CID911745
Molecular FormulaC17H11N5S
Molecular Weight317.38 g/mol
Exact Mass317.07
IUPAC Name(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccsc1)Nc1ccccc12
InChIInChI=1S/C17H11N5S/c18-7-11-15(10-5-6-23-9-10)12(8-19)17-21-13-3-1-2-4-14(13)22(17)16(11)20/h1-6,9,15,21H,20H2/t15-/m0/s1
InChIKeyPQTQGGBRXIAICA-HNNXBMFYSA-N
XLogP3.21
TPSA88.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 911388
(3R)-1-amino-3-thiophen-2-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 911778
(3R)-1-amino-3-(2-methylphenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 909835
2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247
2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4257212
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
CID 867906
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
(4S)-2-amino-5-oxo-4-thiophen-3-yl-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 671892

Frequently Asked Questions

What is the IUPAC name of (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The IUPAC name of (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (CID 911745) is (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.
What is the SMILES notation for (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The canonical SMILES for (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is N#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccsc1)Nc1ccccc12.
What is the InChIKey of (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The InChIKey is PQTQGGBRXIAICA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H11N5S/c18-7-11-15(10-5-6-23-9-10)12(8-19)17-21-13-3-1-2-4-14(13)22(17)16(11)20/h1-6,9,15,21H,20H2/t15-/m0/s1.
What are the key properties of (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile has a molecular weight of 317.38 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 (3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is sourced from PubChem (CID 911745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).