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

C21H26N2OS — CID 11566558

IUPAC3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCc3sccc3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H26N2OS/c1-2-21(17-7-3-4-8-18(17)22-20(21)24)11-5-6-12-23-13-9-19-16(15-23)10-14-25-19/h3-4,7-8,10,14H,2,5-6,9,11-13,15H2,1H3,(H,22,24)
InChIKeyRNEXHGFWHNWMNQ-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.58
Rot. Bonds6

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

3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one (PubChem CID 11566558) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one
PubChem CID11566558
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCc3sccc3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H26N2OS/c1-2-21(17-7-3-4-8-18(17)22-20(21)24)11-5-6-12-23-13-9-19-16(15-23)10-14-25-19/h3-4,7-8,10,14H,2,5-6,9,11-13,15H2,1H3,(H,22,24)
InChIKeyRNEXHGFWHNWMNQ-UHFFFAOYSA-N
XLogP4.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one?
The IUPAC name of 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one (CID 11566558) is 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one?
The canonical SMILES for 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CCc3sccc3C2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one?
The InChIKey is RNEXHGFWHNWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-2-21(17-7-3-4-8-18(17)22-20(21)24)11-5-6-12-23-13-9-19-16(15-23)10-14-25-19/h3-4,7-8,10,14H,2,5-6,9,11-13,15H2,1H3,(H,22,24).
What are the key properties of 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one?
3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 354.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 11566558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).