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

C20H22N2O5S — CID 155568096

IUPAC5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)C(C)N=C2c1cc(OC)c(OC)c(SC)c1
InChIInChI=1S/C20H22N2O5S/c1-10-20(24)22-17-12(6-7-13(25-2)18(17)23)16(21-10)11-8-14(26-3)19(27-4)15(9-11)28-5/h6-10,23H,1-5H3,(H,22,24)
InChIKeyKVIBAVDKKVHPNB-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.32
Rot. Bonds5

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

5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155568096) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155568096
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)C(C)N=C2c1cc(OC)c(OC)c(SC)c1
InChIInChI=1S/C20H22N2O5S/c1-10-20(24)22-17-12(6-7-13(25-2)18(17)23)16(21-10)11-8-14(26-3)19(27-4)15(9-11)28-5/h6-10,23H,1-5H3,(H,22,24)
InChIKeyKVIBAVDKKVHPNB-UHFFFAOYSA-N
XLogP3.32
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.32
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-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155568096) is 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2c(c1O)NC(=O)C(C)N=C2c1cc(OC)c(OC)c(SC)c1.
What is the InChIKey of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KVIBAVDKKVHPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-10-20(24)22-17-12(6-7-13(25-2)18(17)23)16(21-10)11-8-14(26-3)19(27-4)15(9-11)28-5/h6-10,23H,1-5H3,(H,22,24).
What are the key properties of 5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(3,4-dimethoxy-5-methylsulfanylphenyl)-9-hydroxy-8-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 402.47 g/mol, XLogP of 3.32, 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-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).