(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C17H19BrClNS2 — CID 6444666

IUPAC(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2cc(Br)ccc2CSc2sccc21.Cl
InChIInChI=1S/C17H18BrNS2.ClH/c1-19(2)8-3-4-14-15-7-9-20-17(15)21-11-12-5-6-13(18)10-16(12)14;/h4-7,9-10H,3,8,11H2,1-2H3;1H/b14-4-;
InChIKeyVLRNFJGEHRIIAT-CYBPKNTASA-N
MW416.84 g/mol
LogP5.92
Rot. Bonds3

About (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6444666) has the molecular formula C17H19BrClNS2 and a molecular weight of 416.84 g/mol. Its IUPAC name is (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6444666
Molecular FormulaC17H19BrClNS2
Molecular Weight416.84 g/mol
Exact Mass414.98
IUPAC Name(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2cc(Br)ccc2CSc2sccc21.Cl
InChIInChI=1S/C17H18BrNS2.ClH/c1-19(2)8-3-4-14-15-7-9-20-17(15)21-11-12-5-6-13(18)10-16(12)14;/h4-7,9-10H,3,8,11H2,1-2H3;1H/b14-4-;
InChIKeyVLRNFJGEHRIIAT-CYBPKNTASA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.84
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6444666) is (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1\c2cc(Br)ccc2CSc2sccc21.Cl.
What is the InChIKey of (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is VLRNFJGEHRIIAT-CYBPKNTASA-N. The full InChI is InChI=1S/C17H18BrNS2.ClH/c1-19(2)8-3-4-14-15-7-9-20-17(15)21-11-12-5-6-13(18)10-16(12)14;/h4-7,9-10H,3,8,11H2,1-2H3;1H/b14-4-;.
What are the key properties of (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
(3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 416.84 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(8-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6444666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).