(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C17H20ClNO2S2 — CID 6444729

IUPAC(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)(=O)c2sccc21.Cl
InChIInChI=1S/C17H19NO2S2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-22(19,20)17-16(15)9-11-21-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H/b15-8+;
InChIKeyOPXFBHUSYWHQKR-TWNLEINFSA-N
MW369.94 g/mol
LogP3.84
Rot. Bonds3

About (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6444729) has the molecular formula C17H20ClNO2S2 and a molecular weight of 369.94 g/mol. Its IUPAC name is (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6444729
Molecular FormulaC17H20ClNO2S2
Molecular Weight369.94 g/mol
Exact Mass369.06
IUPAC Name(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)(=O)c2sccc21.Cl
InChIInChI=1S/C17H19NO2S2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-22(19,20)17-16(15)9-11-21-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H/b15-8+;
InChIKeyOPXFBHUSYWHQKR-TWNLEINFSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6444729) is (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1\c2ccccc2CS(=O)(=O)c2sccc21.Cl.
What is the InChIKey of (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is OPXFBHUSYWHQKR-TWNLEINFSA-N. The full InChI is InChI=1S/C17H19NO2S2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-22(19,20)17-16(15)9-11-21-17;/h3-4,6-9,11H,5,10,12H2,1-2H3;1H/b15-8+;.
What are the key properties of (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
(3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 369.94 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4,4-dioxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6444729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).