4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

C17H17NS2 — CID 826462

IUPAC4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESc1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12/h1-4,7,10,18H,5-6,8-9,11H2
InChIKeyOUCFZPJFLDVIFR-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.54
Rot. Bonds

About 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (PubChem CID 826462) has the molecular formula C17H17NS2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.

Molecular Properties

Compound Name4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
PubChem CID826462
Molecular FormulaC17H17NS2
Molecular Weight299.46 g/mol
Exact Mass299.08
IUPAC Name4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESc1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12/h1-4,7,10,18H,5-6,8-9,11H2
InChIKeyOUCFZPJFLDVIFR-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}

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Related Compounds

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formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
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CID 156020669
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Frequently Asked Questions

What is the IUPAC name of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The IUPAC name of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (CID 826462) is 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.
What is the SMILES notation for 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The canonical SMILES for 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1.
What is the InChIKey of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The InChIKey is OUCFZPJFLDVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12/h1-4,7,10,18H,5-6,8-9,11H2.
What are the key properties of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine has a molecular weight of 299.46 g/mol, XLogP of 4.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is sourced from PubChem (CID 826462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).