1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid

C21H21NO4S — CID 22328914

IUPAC1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCSCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1
InChIInChI=1S/C21H21NO4S/c1-27-11-10-26-19-5-2-15(3-6-19)16-4-7-20-18(12-16)13-17(21(24)25)8-9-22(20)14-23/h2-7,12-14H,8-11H2,1H3,(H,24,25)
InChIKeyJUSNITOGXQLJQM-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.93
Rot. Bonds7

About 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid

1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid (PubChem CID 22328914) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
PubChem CID22328914
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCSCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1
InChIInChI=1S/C21H21NO4S/c1-27-11-10-26-19-5-2-15(3-6-19)16-4-7-20-18(12-16)13-17(21(24)25)8-9-22(20)14-23/h2-7,12-14H,8-11H2,1H3,(H,24,25)
InChIKeyJUSNITOGXQLJQM-UHFFFAOYSA-N
XLogP3.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329233
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 87979040
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472670
(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 160922466
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263

Frequently Asked Questions

What is the IUPAC name of 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid (CID 22328914) is 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid is CSCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1.
What is the InChIKey of 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The InChIKey is JUSNITOGXQLJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-27-11-10-26-19-5-2-15(3-6-19)16-4-7-20-18(12-16)13-17(21(24)25)8-9-22(20)14-23/h2-7,12-14H,8-11H2,1H3,(H,24,25).
What are the key properties of 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 22328914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).