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

C17H18BrNS2 — CID 5052964

IUPAC3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC=C1c2ccccc2CSc2sc(Br)cc21
InChIInChI=1S/C17H18BrNS2/c1-19(2)9-5-8-14-13-7-4-3-6-12(13)11-20-17-15(14)10-16(18)21-17/h3-4,6-8,10H,5,9,11H2,1-2H3
InChIKeyMAKQLASNAWMDLT-UHFFFAOYSA-N
MW380.38 g/mol
LogP5.50
Rot. Bonds3

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

3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 5052964) has the molecular formula C17H18BrNS2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID5052964
Molecular FormulaC17H18BrNS2
Molecular Weight380.38 g/mol
Exact Mass379.01
IUPAC Name3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC=C1c2ccccc2CSc2sc(Br)cc21
InChIInChI=1S/C17H18BrNS2/c1-19(2)9-5-8-14-13-7-4-3-6-12(13)11-20-17-15(14)10-16(18)21-17/h3-4,6-8,10H,5,9,11H2,1-2H3
InChIKeyMAKQLASNAWMDLT-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.38
LogP ≤ 55.50
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 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine (CID 5052964) is 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CCC=C1c2ccccc2CSc2sc(Br)cc21.
What is the InChIKey of 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is MAKQLASNAWMDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS2/c1-19(2)9-5-8-14-13-7-4-3-6-12(13)11-20-17-15(14)10-16(18)21-17/h3-4,6-8,10H,5,9,11H2,1-2H3.
What are the key properties of 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine?
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 380.38 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 5052964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).