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

C25H30ClN3O3S — CID 44663901

IUPACethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride
SMILESCCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)SC2CCCCC12.[Cl-]
InChIInChI=1S/C25H29N3O3S.ClH/c1-2-31-25(30)23-18-11-6-7-12-20(18)32-24(23)26-21(29)16-27-15-19(17-9-4-3-5-10-17)28-14-8-13-22(27)28;/h3-5,9-10,15,18,20H,2,6-8,11-14,16H2,1H3;1H
InChIKeyDHIYQDVDOXRWFF-UHFFFAOYSA-N
MW488.05 g/mol
LogP0.59
Rot. Bonds6

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

ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride (PubChem CID 44663901) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride
PubChem CID44663901
Molecular FormulaC25H30ClN3O3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC Nameethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride
SMILESCCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)SC2CCCCC12.[Cl-]
InChIInChI=1S/C25H29N3O3S.ClH/c1-2-31-25(30)23-18-11-6-7-12-20(18)32-24(23)26-21(29)16-27-15-19(17-9-4-3-5-10-17)28-14-8-13-22(27)28;/h3-5,9-10,15,18,20H,2,6-8,11-14,16H2,1H3;1H
InChIKeyDHIYQDVDOXRWFF-UHFFFAOYSA-N
XLogP0.59
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetyl]amino]benzoate
CID 1415194
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1415081
ethyl (3aR,7aR)-2-[[2-(1-benzyl-2-methylindol-3-yl)-2-oxoacetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
CID 42583882
N-(3-acetylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661776
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44663216
ethyl 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene-3-carboxylate
CID 66905969
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
CID 3144219
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride
CID 45129490
N-cyclohexyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44664844
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 1399774
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
ethyl 4-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]thiophene-3-carboxylate
CID 55530687

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride?
The IUPAC name of ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride (CID 44663901) is ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride.
What is the SMILES notation for ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride?
The canonical SMILES for ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride is CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)SC2CCCCC12.[Cl-].
What is the InChIKey of ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride?
The InChIKey is DHIYQDVDOXRWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S.ClH/c1-2-31-25(30)23-18-11-6-7-12-20(18)32-24(23)26-21(29)16-27-15-19(17-9-4-3-5-10-17)28-14-8-13-22(27)28;/h3-5,9-10,15,18,20H,2,6-8,11-14,16H2,1H3;1H.
What are the key properties of ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride?
ethyl 2-[[2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride has a molecular weight of 488.05 g/mol, XLogP of 0.59, 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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetyl]amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate chloride is sourced from PubChem (CID 44663901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).