11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C25H23NO5S — CID 10366462

IUPAC11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)OCc1ccccc1
InChIInChI=1S/C25H23NO5S/c27-24(28)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-30-22)32-13-12-26-25(29)31-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,26,29)(H,27,28)
InChIKeyROQJMYLEOSBAKX-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.03
Rot. Bonds7

About 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10366462) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10366462
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)OCc1ccccc1
InChIInChI=1S/C25H23NO5S/c27-24(28)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-30-22)32-13-12-26-25(29)31-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,26,29)(H,27,28)
InChIKeyROQJMYLEOSBAKX-UHFFFAOYSA-N
XLogP5.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10366462) is 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)OCc1ccccc1.
What is the InChIKey of 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is ROQJMYLEOSBAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c27-24(28)18-10-11-22-21(14-18)23(20-9-5-4-8-19(20)16-30-22)32-13-12-26-25(29)31-15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,26,29)(H,27,28).
What are the key properties of 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10366462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).