(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

C16H17NS2 — CID 6445417

IUPAC(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCNCC/C=C1\c2ccccc2CSc2sccc21
InChIInChI=1S/C16H17NS2/c1-17-9-4-7-14-13-6-3-2-5-12(13)11-19-16-15(14)8-10-18-16/h2-3,5-8,10,17H,4,9,11H2,1H3/b14-7+
InChIKeyOQKCMZLBAOBQMF-VGOFMYFVSA-N
MW287.45 g/mol
LogP4.39
Rot. Bonds3

About (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (PubChem CID 6445417) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
PubChem CID6445417
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCNCC/C=C1\c2ccccc2CSc2sccc21
InChIInChI=1S/C16H17NS2/c1-17-9-4-7-14-13-6-3-2-5-12(13)11-19-16-15(14)8-10-18-16/h2-3,5-8,10,17H,4,9,11H2,1H3/b14-7+
InChIKeyOQKCMZLBAOBQMF-VGOFMYFVSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The IUPAC name of (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (CID 6445417) is (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.
What is the SMILES notation for (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The canonical SMILES for (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is CNCC/C=C1\c2ccccc2CSc2sccc21.
What is the InChIKey of (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The InChIKey is OQKCMZLBAOBQMF-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H17NS2/c1-17-9-4-7-14-13-6-3-2-5-12(13)11-19-16-15(14)8-10-18-16/h2-3,5-8,10,17H,4,9,11H2,1H3/b14-7+.
What are the key properties of (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
(3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-methyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is sourced from PubChem (CID 6445417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).