1-hexylthieno[2,3-b]indol-2-one

C16H17NOS — CID 102468423

IUPAC1-hexylthieno[2,3-b]indol-2-one
SMILESCCCCCCC1=C2C(=Nc3ccccc32)SC1=O
InChIInChI=1S/C16H17NOS/c1-2-3-4-5-9-12-14-11-8-6-7-10-13(11)17-15(14)19-16(12)18/h6-8,10H,2-5,9H2,1H3
InChIKeyKAPLTKBNJISSBB-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.73
Rot. Bonds5

About 1-hexylthieno[2,3-b]indol-2-one

1-hexylthieno[2,3-b]indol-2-one (PubChem CID 102468423) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-hexylthieno[2,3-b]indol-2-one.

Molecular Properties

Compound Name1-hexylthieno[2,3-b]indol-2-one
PubChem CID102468423
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name1-hexylthieno[2,3-b]indol-2-one
SMILESCCCCCCC1=C2C(=Nc3ccccc32)SC1=O
InChIInChI=1S/C16H17NOS/c1-2-3-4-5-9-12-14-11-8-6-7-10-13(11)17-15(14)19-16(12)18/h6-8,10H,2-5,9H2,1H3
InChIKeyKAPLTKBNJISSBB-UHFFFAOYSA-N
XLogP4.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 100920332
2,3-dibutylinden-1-one
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2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
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2-heptylnaphthalene-1,4-dione
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2-hexylnaphthalene-1,4-dione
CID 14200725
2-octylanthracene-9,10-dione
CID 141254876
5-hydroxy-6-octylquinoline-7,8-dione
CID 608651
1-dodecyl-2-hexylbenzene
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1-nonyl-2-pentylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-hexylthieno[2,3-b]indol-2-one?
The IUPAC name of 1-hexylthieno[2,3-b]indol-2-one (CID 102468423) is 1-hexylthieno[2,3-b]indol-2-one.
What is the SMILES notation for 1-hexylthieno[2,3-b]indol-2-one?
The canonical SMILES for 1-hexylthieno[2,3-b]indol-2-one is CCCCCCC1=C2C(=Nc3ccccc32)SC1=O.
What is the InChIKey of 1-hexylthieno[2,3-b]indol-2-one?
The InChIKey is KAPLTKBNJISSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-2-3-4-5-9-12-14-11-8-6-7-10-13(11)17-15(14)19-16(12)18/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 1-hexylthieno[2,3-b]indol-2-one?
1-hexylthieno[2,3-b]indol-2-one has a molecular weight of 271.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylthieno[2,3-b]indol-2-one is sourced from PubChem (CID 102468423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).