3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

C16H18N3OS+ — CID 4647034

IUPAC3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESCc1ccsc1C1N(c2ccccn2)C(=O)C2CCC[NH+]21
InChIInChI=1S/C16H17N3OS/c1-11-7-10-21-14(11)15-18-9-4-5-12(18)16(20)19(15)13-6-2-3-8-17-13/h2-3,6-8,10,12,15H,4-5,9H2,1H3/p+1
InChIKeyUNUOTJGCHZDKGQ-UHFFFAOYSA-O
MW300.41 g/mol
LogP1.54
Rot. Bonds2

About 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (PubChem CID 4647034) has the molecular formula C16H18N3OS+ and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
PubChem CID4647034
Molecular FormulaC16H18N3OS+
Molecular Weight300.41 g/mol
Exact Mass300.12
IUPAC Name3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESCc1ccsc1C1N(c2ccccn2)C(=O)C2CCC[NH+]21
InChIInChI=1S/C16H17N3OS/c1-11-7-10-21-14(11)15-18-9-4-5-12(18)16(20)19(15)13-6-2-3-8-17-13/h2-3,6-8,10,12,15H,4-5,9H2,1H3/p+1
InChIKeyUNUOTJGCHZDKGQ-UHFFFAOYSA-O
XLogP1.54
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one with MolForge

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Related Compounds

3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
CID 4599859
2-pyridin-2-yl-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 3235752
5-methyl-4-phenyl-2-pyridin-2-yl-4H-pyrazol-3-one
CID 21274513
2-pyridin-2-yl-1,2-thiazol-3-one
CID 44564009
2-(3-methylthiophen-2-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 71625422
(2R)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 129395627
(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one
CID 70147922
2-(3-pyridin-2-yl-2H-imidazol-1-yl)pyridine;hydrochloride
CID 173112837
(E)-1-(3-methylthiophen-2-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 6861842
(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
CID 11878352
3-(3-methylthiophen-2-yl)-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 90621291
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The IUPAC name of 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (CID 4647034) is 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is Cc1ccsc1C1N(c2ccccn2)C(=O)C2CCC[NH+]21.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The InChIKey is UNUOTJGCHZDKGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3OS/c1-11-7-10-21-14(11)15-18-9-4-5-12(18)16(20)19(15)13-6-2-3-8-17-13/h2-3,6-8,10,12,15H,4-5,9H2,1H3/p+1.
What are the key properties of 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one has a molecular weight of 300.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is sourced from PubChem (CID 4647034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).