3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine

C19H23NO2S — CID 826380

IUPAC3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@H]1c2ccccc2-c2ccccc2CS1(=O)=O
InChIInChI=1S/C19H23NO2S/c1-20(2)13-7-12-19-18-11-6-5-10-17(18)16-9-4-3-8-15(16)14-23(19,21)22/h3-6,8-11,19H,7,12-14H2,1-2H3/t19-/m0/s1
InChIKeyUPONXJGKVSUHOI-IBGZPJMESA-N
MW329.47 g/mol
LogP3.66
Rot. Bonds4

About 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine

3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine (PubChem CID 826380) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine
PubChem CID826380
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@H]1c2ccccc2-c2ccccc2CS1(=O)=O
InChIInChI=1S/C19H23NO2S/c1-20(2)13-7-12-19-18-11-6-5-10-17(18)16-9-4-3-8-15(16)14-23(19,21)22/h3-6,8-11,19H,7,12-14H2,1-2H3/t19-/m0/s1
InChIKeyUPONXJGKVSUHOI-IBGZPJMESA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine (CID 826380) is 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine is CN(C)CCC[C@H]1c2ccccc2-c2ccccc2CS1(=O)=O.
What is the InChIKey of 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is UPONXJGKVSUHOI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO2S/c1-20(2)13-7-12-19-18-11-6-5-10-17(18)16-9-4-3-8-15(16)14-23(19,21)22/h3-6,8-11,19H,7,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine?
3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 329.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 826380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).