ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate

C13H14ClNO3S — CID 122215256

IUPACethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=S(C)(=O)c2c(Cl)cccc21
InChIInChI=1S/C13H14ClNO3S/c1-4-18-13(16)11-8(2)15-19(3,17)12-9(11)6-5-7-10(12)14/h5-7H,4H2,1-3H3
InChIKeyCBGCMLMNHQYROA-UHFFFAOYSA-N
MW299.78 g/mol
LogP3.10
Rot. Bonds2

About ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate

ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate (PubChem CID 122215256) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate
PubChem CID122215256
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Nameethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=S(C)(=O)c2c(Cl)cccc21
InChIInChI=1S/C13H14ClNO3S/c1-4-18-13(16)11-8(2)15-19(3,17)12-9(11)6-5-7-10(12)14/h5-7H,4H2,1-3H3
InChIKeyCBGCMLMNHQYROA-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
CID 122215266
ethyl 5-(3-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 107099722
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2,3-dichlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379232
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233

Frequently Asked Questions

What is the IUPAC name of ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate?
The IUPAC name of ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate (CID 122215256) is ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate?
The canonical SMILES for ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate is CCOC(=O)C1=C(C)N=S(C)(=O)c2c(Cl)cccc21.
What is the InChIKey of ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate?
The InChIKey is CBGCMLMNHQYROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-4-18-13(16)11-8(2)15-19(3,17)12-9(11)6-5-7-10(12)14/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate?
ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate has a molecular weight of 299.78 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-chloro-2,4-dimethyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-5-carboxylate is sourced from PubChem (CID 122215256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).