methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate

C20H21NO5S — CID 53375615

IUPACmethyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
SMILESCCS(=O)(=O)[C@H]1c2cc3ccccc3cc2CN2C(=O)CC[C@]12C(=O)OC
InChIInChI=1S/C20H21NO5S/c1-3-27(24,25)18-16-11-14-7-5-4-6-13(14)10-15(16)12-21-17(22)8-9-20(18,21)19(23)26-2/h4-7,10-11,18H,3,8-9,12H2,1-2H3/t18-,20+/m0/s1
InChIKeyGEXLPYZOLRJPCN-AZUAARDMSA-N
MW387.46 g/mol
LogP2.36
Rot. Bonds3

About methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate

methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate (PubChem CID 53375615) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate.

Molecular Properties

Compound Namemethyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
PubChem CID53375615
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate
SMILESCCS(=O)(=O)[C@H]1c2cc3ccccc3cc2CN2C(=O)CC[C@]12C(=O)OC
InChIInChI=1S/C20H21NO5S/c1-3-27(24,25)18-16-11-14-7-5-4-6-13(14)10-15(16)12-21-17(22)8-9-20(18,21)19(23)26-2/h4-7,10-11,18H,3,8-9,12H2,1-2H3/t18-,20+/m0/s1
InChIKeyGEXLPYZOLRJPCN-AZUAARDMSA-N
XLogP2.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
The IUPAC name of methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate (CID 53375615) is methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate.
What is the SMILES notation for methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
The canonical SMILES for methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate is CCS(=O)(=O)[C@H]1c2cc3ccccc3cc2CN2C(=O)CC[C@]12C(=O)OC.
What is the InChIKey of methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
The InChIKey is GEXLPYZOLRJPCN-AZUAARDMSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-27(24,25)18-16-11-14-7-5-4-6-13(14)10-15(16)12-21-17(22)8-9-20(18,21)19(23)26-2/h4-7,10-11,18H,3,8-9,12H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate?
methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12S,12aS)-12-ethylsulfonyl-3-oxo-1,2,5,12-tetrahydronaphtho[2,3-f]indolizine-12a-carboxylate is sourced from PubChem (CID 53375615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).