2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one

C23H28N2OS — CID 11143387

IUPAC2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILES[11CH3]N1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIInChI=1S/C23H28N2OS/c1-24-19-8-4-6-17-7-5-12-23(21(17)19,22(24)26)11-2-3-13-25-14-9-20-18(16-25)10-15-27-20/h4,6,8,10,15H,2-3,5,7,9,11-14,16H2,1H3/i1-1
InChIKeyBETVPTZOBIULKH-BJUDXGSMSA-N
MW379.56 g/mol
LogP4.53
Rot. Bonds5

About 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one

2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one (PubChem CID 11143387) has the molecular formula C23H28N2OS and a molecular weight of 379.56 g/mol. Its IUPAC name is 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
PubChem CID11143387
Molecular FormulaC23H28N2OS
Molecular Weight379.56 g/mol
Exact Mass379.20
IUPAC Name2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILES[11CH3]N1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIInChI=1S/C23H28N2OS/c1-24-19-8-4-6-17-7-5-12-23(21(17)19,22(24)26)11-2-3-13-25-14-9-20-18(16-25)10-15-27-20/h4,6,8,10,15H,2-3,5,7,9,11-14,16H2,1H3/i1-1
InChIKeyBETVPTZOBIULKH-BJUDXGSMSA-N
XLogP4.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one (CID 11143387) is 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one is [11CH3]N1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32.
What is the InChIKey of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The InChIKey is BETVPTZOBIULKH-BJUDXGSMSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-24-19-8-4-6-17-7-5-12-23(21(17)19,22(24)26)11-2-3-13-25-14-9-20-18(16-25)10-15-27-20/h4,6,8,10,15H,2-3,5,7,9,11-14,16H2,1H3/i1-1.
What are the key properties of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one has a molecular weight of 379.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one is sourced from PubChem (CID 11143387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).