ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate

C19H21NO2S — CID 6098437

IUPACethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-3-22-19(21)13(2)20-18-15-9-5-4-8-14(15)12-23-17-11-7-6-10-16(17)18/h4-11,13,18,20H,3,12H2,1-2H3/t13-,18?/m0/s1
InChIKeyIKODOWAFSBINMR-FVRDMJKUSA-N
MW327.45 g/mol
LogP3.92
Rot. Bonds4

About ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate

ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate (PubChem CID 6098437) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate
PubChem CID6098437
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Nameethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-3-22-19(21)13(2)20-18-15-9-5-4-8-14(15)12-23-17-11-7-6-10-16(17)18/h4-11,13,18,20H,3,12H2,1-2H3/t13-,18?/m0/s1
InChIKeyIKODOWAFSBINMR-FVRDMJKUSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate (CID 6098437) is ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate is CCOC(=O)[C@H](C)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate?
The InChIKey is IKODOWAFSBINMR-FVRDMJKUSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-3-22-19(21)13(2)20-18-15-9-5-4-8-14(15)12-23-17-11-7-6-10-16(17)18/h4-11,13,18,20H,3,12H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate?
ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate has a molecular weight of 327.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate is sourced from PubChem (CID 6098437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).