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

C24H30N2OS — CID 18377388

IUPAC2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILESCCN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIInChI=1S/C24H30N2OS/c1-2-26-20-9-5-7-18-8-6-13-24(22(18)20,23(26)27)12-3-4-14-25-15-10-21-19(17-25)11-16-28-21/h5,7,9,11,16H,2-4,6,8,10,12-15,17H2,1H3
InChIKeyACCXXSBGCCOECP-UHFFFAOYSA-N
MW394.58 g/mol
LogP4.92
Rot. Bonds6

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

2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one (PubChem CID 18377388) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-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-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one
PubChem CID18377388
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILESCCN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIInChI=1S/C24H30N2OS/c1-2-26-20-9-5-7-18-8-6-13-24(22(18)20,23(26)27)12-3-4-14-25-15-10-21-19(17-25)11-16-28-21/h5,7,9,11,16H,2-4,6,8,10,12-15,17H2,1H3
InChIKeyACCXXSBGCCOECP-UHFFFAOYSA-N
XLogP4.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

2a-(4-(4,5,6,7-Tetrahydro-thieno[3,2-c]pyridin-5-yl)butyl)-2a,3,4,5-tetrahydro-1H-benz[cd]indol-2-one
CID 9799318
3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one
CID 11566558
2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
CID 11740526
1-(2-thienylcarbonyl)benzo[cd]indol-2(1H)-one
CID 2243529
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-thiophen-2-ylethanone
CID 2971209
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone;hydrochloride
CID 6603214
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
2a-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pentyl]-1-(111C)methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
CID 73347582
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 3579793
Methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate
CID 15983065
2-methyl-1-(6-thiophen-2-yl-6H-phenanthridin-5-yl)pentan-1-one
CID 44593040
US10174011, Example 38
CID 138374801

Frequently Asked Questions

What is the IUPAC name of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-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-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one (CID 18377388) is 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-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-ethyl-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-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one is CCN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32.
What is the InChIKey of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The InChIKey is ACCXXSBGCCOECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-2-26-20-9-5-7-18-8-6-13-24(22(18)20,23(26)27)12-3-4-14-25-15-10-21-19(17-25)11-16-28-21/h5,7,9,11,16H,2-4,6,8,10,12-15,17H2,1H3.
What are the key properties of 2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
2a-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-1-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one has a molecular weight of 394.58 g/mol, XLogP of 4.92, 6 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-ethyl-4,5-dihydro-3H-benzo[cd]indol-2-one is sourced from PubChem (CID 18377388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).