ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H30N3O3S+ — CID 35177087

About ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 35177087) has the molecular formula C26H30N3O3S+ and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 35177087
• Molecular Formula: C26H30N3O3S+
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.20
• IUPAC Name: ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)sc2c1CCCC2
• InChI: InChI=1S/C26H29N3O3S/c1-3-32-26(31)24-19-7-4-5-8-21(19)33-25(24)27-22(30)16-28-15-20(29-14-6-9-23(28)29)18-12-10-17(2)11-13-18/h10-13,15H,3-9,14,16H2,1-2H3/p+1
• InChIKey: ZWROXFJICQLNRU-UHFFFAOYSA-O
• XLogP: 4.45
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 35177087) is ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZWROXFJICQLNRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O3S/c1-3-32-26(31)24-19-7-4-5-8-21(19)33-25(24)27-22(30)16-28-15-20(29-14-6-9-23(28)29)18-12-10-17(2)11-13-18/h10-13,15H,3-9,14,16H2,1-2H3/p+1.

What are the key properties of ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 35177087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).