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

C20H24O3S — CID 12832515

IUPACprop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESC=CCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C20H24O3S/c1-3-10-23-20(22)13(2)14-8-9-17-18(11-14)24-12-15-6-4-5-7-16(15)19(17)21/h3,8-9,11,13,15-16H,1,4-7,10,12H2,2H3
InChIKeyVAFAGZWDOTXSIX-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.61
Rot. Bonds4

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

prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832515) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832515
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Nameprop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESC=CCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C20H24O3S/c1-3-10-23-20(22)13(2)14-8-9-17-18(11-14)24-12-15-6-4-5-7-16(15)19(17)21/h3,8-9,11,13,15-16H,1,4-7,10,12H2,2H3
InChIKeyVAFAGZWDOTXSIX-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832515) is prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is C=CCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is VAFAGZWDOTXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c1-3-10-23-20(22)13(2)14-8-9-17-18(11-14)24-12-15-6-4-5-7-16(15)19(17)21/h3,8-9,11,13,15-16H,1,4-7,10,12H2,2H3.
What are the key properties of prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 344.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).