(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one

C17H18N2OS — CID 135034674

IUPAC(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
SMILESCc1ccc(N2C(=O)[C@@H](c3cccs3)N3CCC[C@H]23)cc1
InChIInChI=1S/C17H18N2OS/c1-12-6-8-13(9-7-12)19-15-5-2-10-18(15)16(17(19)20)14-4-3-11-21-14/h3-4,6-9,11,15-16H,2,5,10H2,1H3/t15-,16+/m0/s1
InChIKeyJPNAEXBBDCAYRZ-JKSUJKDBSA-N
MW298.41 g/mol
LogP3.57
Rot. Bonds2

About (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one

(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one (PubChem CID 135034674) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one.

Molecular Properties

Compound Name(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
PubChem CID135034674
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
SMILESCc1ccc(N2C(=O)[C@@H](c3cccs3)N3CCC[C@H]23)cc1
InChIInChI=1S/C17H18N2OS/c1-12-6-8-13(9-7-12)19-15-5-2-10-18(15)16(17(19)20)14-4-3-11-21-14/h3-4,6-9,11,15-16H,2,5,10H2,1H3/t15-,16+/m0/s1
InChIKeyJPNAEXBBDCAYRZ-JKSUJKDBSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,8aR)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11086018
(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11140702
(2S)-3-(4-methylphenyl)-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9007444
(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one
CID 162399827
1-(4-methylphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244879
5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(4-methylphenyl)-6-thiophen-2-ylpiperidin-2-one
CID 56551216
(2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124722728
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55822927
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 10926512
1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 56571134

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The IUPAC name of (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one (CID 135034674) is (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one.
What is the SMILES notation for (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The canonical SMILES for (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one is Cc1ccc(N2C(=O)[C@@H](c3cccs3)N3CCC[C@H]23)cc1.
What is the InChIKey of (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The InChIKey is JPNAEXBBDCAYRZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-6-8-13(9-7-12)19-15-5-2-10-18(15)16(17(19)20)14-4-3-11-21-14/h3-4,6-9,11,15-16H,2,5,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
(3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one has a molecular weight of 298.41 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-1-(4-methylphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one is sourced from PubChem (CID 135034674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).