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-methylbutanoate

C12H13Cl2N3O2S — CID 79397969

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-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H13Cl2N3O2S/c1-5(12(18)19-3)6(2)15-9-7(13)4-8(14)10-11(9)17-20-16-10/h4-6,15H,1-3H3
InChIKeyFFRBXFDKLWTJGI-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-methylbutanoate

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-methylbutanoate (PubChem CID 79397969) 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-methylbutanoate.

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-methylbutanoate
PubChem CID79397969
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-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H13Cl2N3O2S/c1-5(12(18)19-3)6(2)15-9-7(13)4-8(14)10-11(9)17-20-16-10/h4-6,15H,1-3H3
InChIKeyFFRBXFDKLWTJGI-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-methylbutanoate 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-methylbutanoate?
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-methylbutanoate (CID 79397969) 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-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is COC(=O)C(C)C(C)Nc1c(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-methylbutanoate?
The InChIKey is FFRBXFDKLWTJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S/c1-5(12(18)19-3)6(2)15-9-7(13)4-8(14)10-11(9)17-20-16-10/h4-6,15H,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-methylbutanoate?
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-methylbutanoate 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-methylbutanoate is sourced from PubChem (CID 79397969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).