2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

C23H31NO4S — CID 12832519

IUPAC2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCCN1CCOCC1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C23H31NO4S/c1-16(23(26)28-13-10-24-8-11-27-12-9-24)17-6-7-20-21(14-17)29-15-18-4-2-3-5-19(18)22(20)25/h6-7,14,16,18-19H,2-5,8-13,15H2,1H3
InChIKeyNUSBNPJDZNYDIC-UHFFFAOYSA-N
MW417.57 g/mol
LogP3.76
Rot. Bonds5

About 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832519) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832519
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCCN1CCOCC1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C23H31NO4S/c1-16(23(26)28-13-10-24-8-11-27-12-9-24)17-6-7-20-21(14-17)29-15-18-4-2-3-5-19(18)22(20)25/h6-7,14,16,18-19H,2-5,8-13,15H2,1H3
InChIKeyNUSBNPJDZNYDIC-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832519) is 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CC(C(=O)OCCN1CCOCC1)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is NUSBNPJDZNYDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-16(23(26)28-13-10-24-8-11-27-12-9-24)17-6-7-20-21(14-17)29-15-18-4-2-3-5-19(18)22(20)25/h6-7,14,16,18-19H,2-5,8-13,15H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 417.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).