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

C27H27NO7S — CID 10097814

IUPAC11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)c(OC)c1OC
InChIInChI=1S/C27H27NO7S/c1-32-22-11-9-19(23(33-2)24(22)34-3)26(29)28-12-13-36-25-18-7-5-4-6-17(18)15-35-21-10-8-16(27(30)31)14-20(21)25/h4-11,14,25H,12-13,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyFZVHJMCCRMIZBZ-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.56
Rot. Bonds9

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

11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10097814) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10097814
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Name11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1ccc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)c(OC)c1OC
InChIInChI=1S/C27H27NO7S/c1-32-22-11-9-19(23(33-2)24(22)34-3)26(29)28-12-13-36-25-18-7-5-4-6-17(18)15-35-21-10-8-16(27(30)31)14-20(21)25/h4-11,14,25H,12-13,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyFZVHJMCCRMIZBZ-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-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid with MolForge

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Related Compounds

11-((2-((Hydroxy(2-methoxyphenyl)methylidene)amino)ethyl)sulfanyl)-6,11-dihydrodibenzo(b,e)oxepine-2-carboxylic acid
CID 3078930
11-[2-(2-Hydroxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9980414
11-[2-(3,4,5-Trimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10029290
11-[2-(2,6-Dimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10073846
11-(2-Benzoylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10364780
[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate
CID 10256627
ethyl 2,6-dimethoxy-4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]benzoate
CID 10371528
methyl (8S)-8-acetamido-5-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-4-carboxylate
CID 395871
N-[(3,4-dimethoxyphenyl)methyl]-4-heptoxy-2-hydroxybenzamide
CID 76319571
5H-Dibenzo[a,c]cycloheptene-2-carboxylic acid, 5-(acetylamino)-6,7-dihydro-3-hydroxy-9,10,11-trimethoxy-, methyl ester, (S)-
CID 634450
(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid
CID 10142899
11-[2-(Benzylcarbamoylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10343647

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10097814) is 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is COc1ccc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)c(OC)c1OC.
What is the InChIKey of 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is FZVHJMCCRMIZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-32-22-11-9-19(23(33-2)24(22)34-3)26(29)28-12-13-36-25-18-7-5-4-6-17(18)15-35-21-10-8-16(27(30)31)14-20(21)25/h4-11,14,25H,12-13,15H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 11-[2-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[(2,3,4-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-[(2,3,4-trimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10097814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).