1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone

C18H20N2OS — CID 110316322

IUPAC1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC2CCCN2C1c1ccccc1
InChIInChI=1S/C18H20N2OS/c21-17(12-16-9-5-11-22-16)20-13-15-8-4-10-19(15)18(20)14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2
InChIKeyYXXGZWWAORYSOD-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.30
Rot. Bonds3

About 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone

1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone (PubChem CID 110316322) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone
PubChem CID110316322
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC2CCCN2C1c1ccccc1
InChIInChI=1S/C18H20N2OS/c21-17(12-16-9-5-11-22-16)20-13-15-8-4-10-19(15)18(20)14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2
InChIKeyYXXGZWWAORYSOD-UHFFFAOYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone (CID 110316322) is 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CC2CCCN2C1c1ccccc1.
What is the InChIKey of 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone?
The InChIKey is YXXGZWWAORYSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-17(12-16-9-5-11-22-16)20-13-15-8-4-10-19(15)18(20)14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2.
What are the key properties of 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone?
1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone has a molecular weight of 312.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 110316322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).