3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide

C17H15NOS — CID 3087075

IUPAC3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
SMILESNC(=O)CC=C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H15NOS/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-20-16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H2,18,19)
InChIKeyZJOVHZZXINTRHL-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.60
Rot. Bonds2

About 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide

3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide (PubChem CID 3087075) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide.

Molecular Properties

Compound Name3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
PubChem CID3087075
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
SMILESNC(=O)CC=C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H15NOS/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-20-16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H2,18,19)
InChIKeyZJOVHZZXINTRHL-UHFFFAOYSA-N
XLogP3.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
CID 25010657
1-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperidine-3-carboxylic acid
CID 50852635
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
CID 15945011
(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone
CID 1044035
ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
CID 70195871
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
CID 85037521
ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 54023622
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
4-chloro-2H-thiochromene-3-carboxamide
CID 174631200
[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-[(2R)-2-decanoyloxypropyl]-methylazanium
CID 9499636
1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
CID 4060469
(NZ)-N-(6H-benzo[c][1]benzothiepin-11-ylidene)hydroxylamine
CID 152773087

Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
The IUPAC name of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide (CID 3087075) is 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide.
What is the SMILES notation for 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
The canonical SMILES for 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide is NC(=O)CC=C1c2ccccc2CSc2ccccc21.
What is the InChIKey of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
The InChIKey is ZJOVHZZXINTRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c18-17(19)10-9-14-13-6-2-1-5-12(13)11-20-16-8-4-3-7-15(14)16/h1-9H,10-11H2,(H2,18,19).
What are the key properties of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide has a molecular weight of 281.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide is sourced from PubChem (CID 3087075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).