5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

C19H20N2O5S — CID 155527211

IUPAC5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(SC)c1
InChIInChI=1S/C19H20N2O5S/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(26-3)14(8-10)27-4/h5-8,23H,9H2,1-4H3,(H,21,22)
InChIKeySFJSFGATXFSLJL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.93
Rot. Bonds5

About 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one

5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155527211) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155527211
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(SC)c1
InChIInChI=1S/C19H20N2O5S/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(26-3)14(8-10)27-4/h5-8,23H,9H2,1-4H3,(H,21,22)
InChIKeySFJSFGATXFSLJL-UHFFFAOYSA-N
XLogP2.93
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155527211) is 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2c(c1O)NC(=O)CN=C2c1cc(OC)c(OC)c(SC)c1.
What is the InChIKey of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is SFJSFGATXFSLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-24-12-6-5-11-16(20-9-15(22)21-17(11)18(12)23)10-7-13(25-2)19(26-3)14(8-10)27-4/h5-8,23H,9H2,1-4H3,(H,21,22).
What are the key properties of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 388.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155527211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).