2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C16H24ClN3O2S — CID 56850518

IUPAC2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccs1
InChIInChI=1S/C16H23N3O2S.ClH/c20-15-14-6-3-11-18(14)16(21)19(15)10-2-1-8-17-9-7-13-5-4-12-22-13;/h4-5,12,14,17H,1-3,6-11H2;1H
InChIKeyWUMXGJKQTWAZBV-UHFFFAOYSA-N
MW357.91 g/mol
LogP2.51
Rot. Bonds8

About 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850518) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850518
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccs1
InChIInChI=1S/C16H23N3O2S.ClH/c20-15-14-6-3-11-18(14)16(21)19(15)10-2-1-8-17-9-7-13-5-4-12-22-13;/h4-5,12,14,17H,1-3,6-11H2;1H
InChIKeyWUMXGJKQTWAZBV-UHFFFAOYSA-N
XLogP2.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850518) is 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccs1.
What is the InChIKey of 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is WUMXGJKQTWAZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.ClH/c20-15-14-6-3-11-18(14)16(21)19(15)10-2-1-8-17-9-7-13-5-4-12-22-13;/h4-5,12,14,17H,1-3,6-11H2;1H.
What are the key properties of 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 357.91 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-2-ylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).