N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C25H25N2O2S+ — CID 7390857

IUPACN-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[NH+]1CCc2ccccc2C1)Nc1sc2c(c1C(=O)c1ccccc1)CCC2
InChIInChI=1S/C25H24N2O2S/c28-22(16-27-14-13-17-7-4-5-10-19(17)15-27)26-25-23(20-11-6-12-21(20)30-25)24(29)18-8-2-1-3-9-18/h1-5,7-10H,6,11-16H2,(H,26,28)/p+1
InChIKeyRAGLNRRQWBEFCB-UHFFFAOYSA-O
MW417.55 g/mol
LogP3.05
Rot. Bonds5

About N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 7390857) has the molecular formula C25H25N2O2S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID7390857
Molecular FormulaC25H25N2O2S+
Molecular Weight417.55 g/mol
Exact Mass417.16
IUPAC NameN-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[NH+]1CCc2ccccc2C1)Nc1sc2c(c1C(=O)c1ccccc1)CCC2
InChIInChI=1S/C25H24N2O2S/c28-22(16-27-14-13-17-7-4-5-10-19(17)15-27)26-25-23(20-11-6-12-21(20)30-25)24(29)18-8-2-1-3-9-18/h1-5,7-10H,6,11-16H2,(H,26,28)/p+1
InChIKeyRAGLNRRQWBEFCB-UHFFFAOYSA-O
XLogP3.05
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

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Related Compounds

1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7987134
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
methyl 2-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2559998
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 166199717
N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7746094
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 28866161
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993078

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 7390857) is N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[NH+]1CCc2ccccc2C1)Nc1sc2c(c1C(=O)c1ccccc1)CCC2.
What is the InChIKey of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is RAGLNRRQWBEFCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N2O2S/c28-22(16-27-14-13-17-7-4-5-10-19(17)15-27)26-25-23(20-11-6-12-21(20)30-25)24(29)18-8-2-1-3-9-18/h1-5,7-10H,6,11-16H2,(H,26,28)/p+1.
What are the key properties of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 417.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 7390857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).