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

C11H9Cl2N3O2S — CID 112581498

IUPACmethyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H9Cl2N3O2S/c1-18-11(17)7-2-3-16(7)10-6(13)4-5(12)8-9(10)15-19-14-8/h4,7H,2-3H2,1H3
InChIKeyRXTIGXCGKBOUPS-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.47
Rot. Bonds2

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

methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate (PubChem CID 112581498) has the molecular formula C11H9Cl2N3O2S and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
PubChem CID112581498
Molecular FormulaC11H9Cl2N3O2S
Molecular Weight318.19 g/mol
Exact Mass316.98
IUPAC Namemethyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H9Cl2N3O2S/c1-18-11(17)7-2-3-16(7)10-6(13)4-5(12)8-9(10)15-19-14-8/h4,7H,2-3H2,1H3
InChIKeyRXTIGXCGKBOUPS-UHFFFAOYSA-N
XLogP3.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(2-chloro-5-methoxyphenyl)azetidine-2-carboxylate
CID 112581249
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
CID 112581619
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
CID 107802150
methyl 1-(3-chloro-2-pyridinyl)piperidine-2-carboxylate
CID 115538344
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl 1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)azetidine-2-carboxylate
CID 175554513
methyl 1-quinolin-3-ylazetidine-2-carboxylate
CID 112581415

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate (CID 112581498) is methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate is COC(=O)C1CCN1c1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate?
The InChIKey is RXTIGXCGKBOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S/c1-18-11(17)7-2-3-16(7)10-6(13)4-5(12)8-9(10)15-19-14-8/h4,7H,2-3H2,1H3.
What are the key properties of methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate?
methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate has a molecular weight of 318.19 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate is sourced from PubChem (CID 112581498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).