1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione

C19H15NO2S — CID 102174341

IUPAC1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione
SMILESCSc1cccc2c1C1=C(NCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO2S/c1-23-14-8-4-5-11-9-10-20-17-16(15(11)14)18(21)12-6-2-3-7-13(12)19(17)22/h2-8,20H,9-10H2,1H3
InChIKeyHWAZRCJNEUDPLZ-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.34
Rot. Bonds1

About 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione

1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione (PubChem CID 102174341) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione.

Molecular Properties

Compound Name1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione
PubChem CID102174341
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione
SMILESCSc1cccc2c1C1=C(NCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO2S/c1-23-14-8-4-5-11-9-10-20-17-16(15(11)14)18(21)12-6-2-3-7-13(12)19(17)22/h2-8,20H,9-10H2,1H3
InChIKeyHWAZRCJNEUDPLZ-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione?
The IUPAC name of 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione (CID 102174341) is 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione.
What is the SMILES notation for 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione?
The canonical SMILES for 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione is CSc1cccc2c1C1=C(NCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione?
The InChIKey is HWAZRCJNEUDPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-23-14-8-4-5-11-9-10-20-17-16(15(11)14)18(21)12-6-2-3-7-13(12)19(17)22/h2-8,20H,9-10H2,1H3.
What are the key properties of 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione?
1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione has a molecular weight of 321.40 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione is sourced from PubChem (CID 102174341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).