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

C11H11Cl2N3O2S — CID 79397830

IUPAC3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutanoic acid
SMILESCC(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(C)C(=O)O
InChIInChI=1S/C11H11Cl2N3O2S/c1-4(11(17)18)5(2)14-8-6(12)3-7(13)9-10(8)16-19-15-9/h3-5,14H,1-2H3,(H,17,18)
InChIKeyYADISZKVFLULEN-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-methylbutanoic 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-methylbutanoic acid (PubChem CID 79397830) 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-methylbutanoic 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-methylbutanoic acid
PubChem CID79397830
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-methylbutanoic acid
SMILESCC(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(C)C(=O)O
InChIInChI=1S/C11H11Cl2N3O2S/c1-4(11(17)18)5(2)14-8-6(12)3-7(13)9-10(8)16-19-15-9/h3-5,14H,1-2H3,(H,17,18)
InChIKeyYADISZKVFLULEN-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-methylbutanoic 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-methylbutanoic 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-methylbutanoic acid (CID 79397830) 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-methylbutanoic 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-methylbutanoic 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-methylbutanoic acid is CC(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(C)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-methylbutanoic acid?
The InChIKey is YADISZKVFLULEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2S/c1-4(11(17)18)5(2)14-8-6(12)3-7(13)9-10(8)16-19-15-9/h3-5,14H,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-methylbutanoic 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-methylbutanoic 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-methylbutanoic acid is sourced from PubChem (CID 79397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).