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

C26H25NO6S — CID 10073846

IUPAC11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C26H25NO6S/c1-31-21-8-5-9-22(32-2)23(21)25(28)27-12-13-34-24-18-7-4-3-6-17(18)15-33-20-11-10-16(26(29)30)14-19(20)24/h3-11,14,24H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCPOIWFNYSDMQMF-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.55
Rot. Bonds8

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

11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10073846) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10073846
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C26H25NO6S/c1-31-21-8-5-9-22(32-2)23(21)25(28)27-12-13-34-24-18-7-4-3-6-17(18)15-33-20-11-10-16(26(29)30)14-19(20)24/h3-11,14,24H,12-13,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCPOIWFNYSDMQMF-UHFFFAOYSA-N
XLogP4.55
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-[2-[(2,6-dimethoxybenzoyl)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-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 9980189
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-(2,3,4-Trimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10097814
2-[2,6-dihydroxy-4-[(3S,4R)-3-[(4-hydroxybenzoyl)amino]thiepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 10099482
11-[2-(3-Benzyl-thioureido)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10253895
11-[2-(4-Benzyl-piperazin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10344845
11-(2-Benzoylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10364780
11-(2-Benzyloxycarbonylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10366462
11-[2-[(3-Methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10094735
[3-(4-Acetyl-2-ethyl-5-hydroxy-phenoxymethyl)-benzoylamino]-acetic acid
CID 44397415

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10073846) is 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is COc1cccc(OC)c1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is CPOIWFNYSDMQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-31-21-8-5-9-22(32-2)23(21)25(28)27-12-13-34-24-18-7-4-3-6-17(18)15-33-20-11-10-16(26(29)30)14-19(20)24/h3-11,14,24H,12-13,15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(2,6-dimethoxybenzoyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10073846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).