7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde

C19H21NO3S — CID 11405173

IUPAC7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(Sc1ccccc1)CCN(C=O)C2
InChIInChI=1S/C19H21NO3S/c1-22-17-10-14-12-20(13-21)9-8-19(16(14)11-18(17)23-2)24-15-6-4-3-5-7-15/h3-7,10-11,13,19H,8-9,12H2,1-2H3
InChIKeyNNQJTBSSXSVELY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.90
Rot. Bonds5

About 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde

7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde (PubChem CID 11405173) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde.

Molecular Properties

Compound Name7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
PubChem CID11405173
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(Sc1ccccc1)CCN(C=O)C2
InChIInChI=1S/C19H21NO3S/c1-22-17-10-14-12-20(13-21)9-8-19(16(14)11-18(17)23-2)24-15-6-4-3-5-7-15/h3-7,10-11,13,19H,8-9,12H2,1-2H3
InChIKeyNNQJTBSSXSVELY-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10765340
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11086211
4-(6,7-dimethoxy-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
CID 22945783
ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
CID 100930772
2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde
CID 11048836
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
CID 134982595
1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11587631

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
The IUPAC name of 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde (CID 11405173) is 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde.
What is the SMILES notation for 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
The canonical SMILES for 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde is COc1cc2c(cc1OC)C(Sc1ccccc1)CCN(C=O)C2.
What is the InChIKey of 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
The InChIKey is NNQJTBSSXSVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-17-10-14-12-20(13-21)9-8-19(16(14)11-18(17)23-2)24-15-6-4-3-5-7-15/h3-7,10-11,13,19H,8-9,12H2,1-2H3.
What are the key properties of 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde has a molecular weight of 343.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde is sourced from PubChem (CID 11405173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).