methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate

C12H13Cl2N3O2S — CID 79624903

IUPACmethyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H13Cl2N3O2S/c1-12(2,11(18)19-3)5-15-8-6(13)4-7(14)9-10(8)17-20-16-9/h4,15H,5H2,1-3H3
InChIKeyGNIATWGSYNMJBQ-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.33
Rot. Bonds4

About methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate

methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate (PubChem CID 79624903) has the molecular formula C12H13Cl2N3O2S and a molecular weight of 334.23 g/mol. Its IUPAC name is methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate
PubChem CID79624903
Molecular FormulaC12H13Cl2N3O2S
Molecular Weight334.23 g/mol
Exact Mass333.01
IUPAC Namemethyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H13Cl2N3O2S/c1-12(2,11(18)19-3)5-15-8-6(13)4-7(14)9-10(8)17-20-16-9/h4,15H,5H2,1-3H3
InChIKeyGNIATWGSYNMJBQ-UHFFFAOYSA-N
XLogP4.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate (CID 79624903) is methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate?
The InChIKey is GNIATWGSYNMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S/c1-12(2,11(18)19-3)5-15-8-6(13)4-7(14)9-10(8)17-20-16-9/h4,15H,5H2,1-3H3.
What are the key properties of methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate?
methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate has a molecular weight of 334.23 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).