8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine

C16H17N3O3S — CID 12694280

IUPAC8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(Nc1ccccc1)=N2
InChIInChI=1S/C16H17N3O3S/c1-21-13-9-12-15(10-14(13)22-2)23(3,20)19-16(18-12)17-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18,19,20)
InChIKeyYSVUSFJYJFFWKE-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.27
Rot. Bonds3

About 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine

8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine (PubChem CID 12694280) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine.

Molecular Properties

Compound Name8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine
PubChem CID12694280
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(Nc1ccccc1)=N2
InChIInChI=1S/C16H17N3O3S/c1-21-13-9-12-15(10-14(13)22-2)23(3,20)19-16(18-12)17-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18,19,20)
InChIKeyYSVUSFJYJFFWKE-UHFFFAOYSA-N
XLogP3.27
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine?
The IUPAC name of 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine (CID 12694280) is 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine.
What is the SMILES notation for 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine?
The canonical SMILES for 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine is COc1cc2c(cc1OC)S(C)(=O)=NC(Nc1ccccc1)=N2.
What is the InChIKey of 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine?
The InChIKey is YSVUSFJYJFFWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-21-13-9-12-15(10-14(13)22-2)23(3,20)19-16(18-12)17-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18,19,20).
What are the key properties of 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine?
8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine has a molecular weight of 331.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-2-methyl-2-oxo-N-phenyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-amine is sourced from PubChem (CID 12694280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).