ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate

C29H31NO3S — CID 22751367

IUPACethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCC2(NC(C)=O)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C29H31NO3S/c1-3-33-28(32)17-16-22-12-14-23(15-13-22)18-19-29(30-21(2)31)25-9-5-4-8-24(25)20-34-27-11-7-6-10-26(27)29/h4-15H,3,16-20H2,1-2H3,(H,30,31)
InChIKeyVUBBEBVZUHNKTD-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.80
Rot. Bonds8

About ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate

ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate (PubChem CID 22751367) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate
PubChem CID22751367
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Nameethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCC2(NC(C)=O)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C29H31NO3S/c1-3-33-28(32)17-16-22-12-14-23(15-13-22)18-19-29(30-21(2)31)25-9-5-4-8-24(25)20-34-27-11-7-6-10-26(27)29/h4-15H,3,16-20H2,1-2H3,(H,30,31)
InChIKeyVUBBEBVZUHNKTD-UHFFFAOYSA-N
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate (CID 22751367) is ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(CCC2(NC(C)=O)c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate?
The InChIKey is VUBBEBVZUHNKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-3-33-28(32)17-16-22-12-14-23(15-13-22)18-19-29(30-21(2)31)25-9-5-4-8-24(25)20-34-27-11-7-6-10-26(27)29/h4-15H,3,16-20H2,1-2H3,(H,30,31).
What are the key properties of ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate?
ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate has a molecular weight of 473.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate is sourced from PubChem (CID 22751367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).