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-dimethylpropanoic acid

C11H11Cl2N3O2S — CID 79623363

IUPAC3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(=O)O
InChIInChI=1S/C11H11Cl2N3O2S/c1-11(2,10(17)18)4-14-7-5(12)3-6(13)8-9(7)16-19-15-8/h3,14H,4H2,1-2H3,(H,17,18)
InChIKeyDJPVMAYRIQAVLQ-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.24
Rot. Bonds4

About 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-dimethylpropanoic acid

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-dimethylpropanoic acid (PubChem CID 79623363) has the molecular formula C11H11Cl2N3O2S and a molecular weight of 320.20 g/mol. Its IUPAC name is 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-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID79623363
Molecular FormulaC11H11Cl2N3O2S
Molecular Weight320.20 g/mol
Exact Mass318.99
IUPAC Name3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(=O)O
InChIInChI=1S/C11H11Cl2N3O2S/c1-11(2,10(17)18)4-14-7-5(12)3-6(13)8-9(7)16-19-15-8/h3,14H,4H2,1-2H3,(H,17,18)
InChIKeyDJPVMAYRIQAVLQ-UHFFFAOYSA-N
XLogP4.24
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-dimethylpropanoic acid?
The IUPAC name of 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-dimethylpropanoic acid (CID 79623363) is 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-dimethylpropanoic acid.
What is the SMILES notation for 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-dimethylpropanoic acid?
The canonical SMILES for 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-dimethylpropanoic acid is CC(C)(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(=O)O.
What is the InChIKey of 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-dimethylpropanoic acid?
The InChIKey is DJPVMAYRIQAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2S/c1-11(2,10(17)18)4-14-7-5(12)3-6(13)8-9(7)16-19-15-8/h3,14H,4H2,1-2H3,(H,17,18).
What are the key properties of 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-dimethylpropanoic acid?
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-dimethylpropanoic acid has a molecular weight of 320.20 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-dimethylpropanoic acid is sourced from PubChem (CID 79623363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).