dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate

C13H13NO4S — CID 12913085

IUPACdimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate
SMILESCOC(=O)C1=Nc2ccccc2S(C)=C1C(=O)OC
InChIInChI=1S/C13H13NO4S/c1-17-12(15)10-11(13(16)18-2)19(3)9-7-5-4-6-8(9)14-10/h4-7H,1-3H3
InChIKeyBSNFXTAMEOQAEL-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.55
Rot. Bonds2

About dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate

dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate (PubChem CID 12913085) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate
PubChem CID12913085
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namedimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate
SMILESCOC(=O)C1=Nc2ccccc2S(C)=C1C(=O)OC
InChIInChI=1S/C13H13NO4S/c1-17-12(15)10-11(13(16)18-2)19(3)9-7-5-4-6-8(9)14-10/h4-7H,1-3H3
InChIKeyBSNFXTAMEOQAEL-UHFFFAOYSA-N
XLogP1.55
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate (CID 12913085) is dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate is COC(=O)C1=Nc2ccccc2S(C)=C1C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate?
The InChIKey is BSNFXTAMEOQAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-17-12(15)10-11(13(16)18-2)19(3)9-7-5-4-6-8(9)14-10/h4-7H,1-3H3.
What are the key properties of dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate?
dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2lambda4-thia-5-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-3,4-dicarboxylate is sourced from PubChem (CID 12913085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).