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

C17H18ClNS2 — CID 18187417

IUPAC4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2.ClH/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;1H
InChIKeyXQMIHNITIJPWEK-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.96
Rot. Bonds

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

4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride (PubChem CID 18187417) has the molecular formula C17H18ClNS2 and a molecular weight of 335.92 g/mol. Its IUPAC name is 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride.

Molecular Properties

Compound Name4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride
PubChem CID18187417
Molecular FormulaC17H18ClNS2
Molecular Weight335.92 g/mol
Exact Mass335.06
IUPAC Name4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1
InChIInChI=1S/C17H17NS2.ClH/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;1H
InChIKeyXQMIHNITIJPWEK-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride with MolForge

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Related Compounds

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CID 3056070
Dithiaden
CID 6436111
formic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
CID 15945717
(3R)-N-methyl-3-naphthalen-1-yl-3-thiophen-2-ylpropan-1-amine;hydrochloride
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(4R)-N-methyl-4-naphthalen-1-yl-4-thiophen-2-ylbutan-1-amine;hydrochloride
CID 44569435
(4S)-N-methyl-4-naphthalen-1-yl-4-thiophen-2-ylbutan-1-amine;hydrochloride
CID 44569437
oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
CID 45489122
N-(3-phenylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156010697
N-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156020669
N-(4-phenylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156020892

Frequently Asked Questions

What is the IUPAC name of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride?
The IUPAC name of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride (CID 18187417) is 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride.
What is the SMILES notation for 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride?
The canonical SMILES for 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride is Cl.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1.
What is the InChIKey of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride?
The InChIKey is XQMIHNITIJPWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS2.ClH/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;1H.
What are the key properties of 4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride?
4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine;hydrochloride has a molecular weight of 335.92 g/mol, XLogP of 4.96, 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;hydrochloride is sourced from PubChem (CID 18187417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).