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

C25H23NO5S — CID 3078930

IUPAC11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccccc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H23NO5S/c1-30-21-9-5-4-8-19(21)24(27)26-12-13-32-23-18-7-3-2-6-17(18)15-31-22-11-10-16(25(28)29)14-20(22)23/h2-11,14,23H,12-13,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyMQQIVJZNLKLAEC-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.54
Rot. Bonds7

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

11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 3078930) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID3078930
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccccc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H23NO5S/c1-30-21-9-5-4-8-19(21)24(27)26-12-13-32-23-18-7-3-2-6-17(18)15-31-22-11-10-16(25(28)29)14-20(22)23/h2-11,14,23H,12-13,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyMQQIVJZNLKLAEC-UHFFFAOYSA-N
XLogP4.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.54
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-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 3078930) is 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is COc1ccccc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is MQQIVJZNLKLAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-30-21-9-5-4-8-19(21)24(27)26-12-13-32-23-18-7-3-2-6-17(18)15-31-22-11-10-16(25(28)29)14-20(22)23/h2-11,14,23H,12-13,15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(2-methoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 3078930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).