(3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

C18H19NOS — CID 6450308

IUPAC(3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
SMILESCNCC/C=C1/c2ccccc2CS(=O)c2ccccc21
InChIInChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
InChIKeyXBXURVRTJAZSCN-YBEGLDIGSA-N
MW297.42 g/mol
LogP3.35
Rot. Bonds3

About (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

(3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine (PubChem CID 6450308) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
PubChem CID6450308
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
SMILESCNCC/C=C1/c2ccccc2CS(=O)c2ccccc21
InChIInChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
InChIKeyXBXURVRTJAZSCN-YBEGLDIGSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
The IUPAC name of (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine (CID 6450308) is (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine.
What is the SMILES notation for (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
The canonical SMILES for (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine is CNCC/C=C1/c2ccccc2CS(=O)c2ccccc21.
What is the InChIKey of (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
The InChIKey is XBXURVRTJAZSCN-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-.
What are the key properties of (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
(3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-methyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine is sourced from PubChem (CID 6450308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).