11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C27H27NO7S — CID 10029290

IUPAC11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1cc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc(OC)c1OC
InChIInChI=1S/C27H27NO7S/c1-32-22-13-18(14-23(33-2)24(22)34-3)26(29)28-10-11-36-25-19-7-5-4-6-17(19)15-35-21-9-8-16(27(30)31)12-20(21)25/h4-9,12-14,25H,10-11,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMBJVOGHLUUNQDV-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.56
Rot. Bonds9

About 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10029290) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10029290
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Name11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1cc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc(OC)c1OC
InChIInChI=1S/C27H27NO7S/c1-32-22-13-18(14-23(33-2)24(22)34-3)26(29)28-10-11-36-25-19-7-5-4-6-17(19)15-35-21-9-8-16(27(30)31)12-20(21)25/h4-9,12-14,25H,10-11,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMBJVOGHLUUNQDV-UHFFFAOYSA-N
XLogP4.56
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10029290) is 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is COc1cc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc(OC)c1OC.
What is the InChIKey of 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is MBJVOGHLUUNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-32-22-13-18(14-23(33-2)24(22)34-3)26(29)28-10-11-36-25-19-7-5-4-6-17(19)15-35-21-9-8-16(27(30)31)12-20(21)25/h4-9,12-14,25H,10-11,15H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10029290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).