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

C17H18N2O2S — CID 5307549

IUPAC2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2c2cccs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-21-13-8-6-12(7-9-13)19-16(15-5-3-11-22-15)18-10-2-4-14(18)17(19)20/h3,5-9,11,14,16H,2,4,10H2,1H3
InChIKeyWSGCITCDIYWVOQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.27
Rot. Bonds3

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

2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5307549) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID5307549
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2c2cccs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-21-13-8-6-12(7-9-13)19-16(15-5-3-11-22-15)18-10-2-4-14(18)17(19)20/h3,5-9,11,14,16H,2,4,10H2,1H3
InChIKeyWSGCITCDIYWVOQ-UHFFFAOYSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5307549) is 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)C3CCCN3C2c2cccs2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is WSGCITCDIYWVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-21-13-8-6-12(7-9-13)19-16(15-5-3-11-22-15)18-10-2-4-14(18)17(19)20/h3,5-9,11,14,16H,2,4,10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 314.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-thiophen-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5307549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).