5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

C20H25N2OS+ — CID 9162529

IUPAC5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C20H24N2OS/c1-15-5-2-3-6-17(15)14-21-9-11-22(12-10-21)20(23)19-13-16-7-4-8-18(16)24-19/h2-3,5-6,13H,4,7-12,14H2,1H3/p+1
InChIKeyAOZOVJVGUCYHFQ-UHFFFAOYSA-O
MW341.50 g/mol
LogP2.09
Rot. Bonds3

About 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9162529) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID9162529
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC Name5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C20H24N2OS/c1-15-5-2-3-6-17(15)14-21-9-11-22(12-10-21)20(23)19-13-16-7-4-8-18(16)24-19/h2-3,5-6,13H,4,7-12,14H2,1H3/p+1
InChIKeyAOZOVJVGUCYHFQ-UHFFFAOYSA-O
XLogP2.09
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidin-4-yl]-2-methylbenzamide
CID 39510669
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 9162529) is 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is Cc1ccccc1C[NH+]1CCN(C(=O)c2cc3c(s2)CCC3)CC1.
What is the InChIKey of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is AOZOVJVGUCYHFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2OS/c1-15-5-2-3-6-17(15)14-21-9-11-22(12-10-21)20(23)19-13-16-7-4-8-18(16)24-19/h2-3,5-6,13H,4,7-12,14H2,1H3/p+1.
What are the key properties of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 341.50 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9162529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).