ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate

C15H17NO3S — CID 122215266

IUPACethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=S(=O)(C2CC2)c2ccccc21
InChIInChI=1S/C15H17NO3S/c1-3-19-15(17)14-10(2)16-20(18,11-8-9-11)13-7-5-4-6-12(13)14/h4-7,11H,3,8-9H2,1-2H3
InChIKeyDXYVCSUNZLVYHN-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.98
Rot. Bonds3

About ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate

ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate (PubChem CID 122215266) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
PubChem CID122215266
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=S(=O)(C2CC2)c2ccccc21
InChIInChI=1S/C15H17NO3S/c1-3-19-15(17)14-10(2)16-20(18,11-8-9-11)13-7-5-4-6-12(13)14/h4-7,11H,3,8-9H2,1-2H3
InChIKeyDXYVCSUNZLVYHN-UHFFFAOYSA-N
XLogP2.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate with MolForge

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Related Compounds

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CID 102340871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
The IUPAC name of 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) is ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
The canonical SMILES for ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate is CCOC(=O)C1=C(C)N=S(=O)(C2CC2)c2ccccc21.
What is the InChIKey of ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
The InChIKey is DXYVCSUNZLVYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-19-15(17)14-10(2)16-20(18,11-8-9-11)13-7-5-4-6-12(13)14/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate?
ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate is sourced from PubChem (CID 122215266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).