6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one

C21H23N3O5S — CID 118467754

IUPAC6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C21H23N3O5S/c1-6-30(27,28)12-9-14(15-11-23(4)19(25)17-13(15)7-8-22-17)18-16(10-12)24(5)20(26)21(2,3)29-18/h7-11,22H,6H2,1-5H3
InChIKeySAFVBAUCLGDZHX-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.46
Rot. Bonds3

About 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one

6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one (PubChem CID 118467754) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one
PubChem CID118467754
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C21H23N3O5S/c1-6-30(27,28)12-9-14(15-11-23(4)19(25)17-13(15)7-8-22-17)18-16(10-12)24(5)20(26)21(2,3)29-18/h7-11,22H,6H2,1-5H3
InChIKeySAFVBAUCLGDZHX-UHFFFAOYSA-N
XLogP2.46
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one (CID 118467754) is 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one is CCS(=O)(=O)c1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(C)C(=O)C(C)(C)O2.
What is the InChIKey of 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is SAFVBAUCLGDZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-6-30(27,28)12-9-14(15-11-23(4)19(25)17-13(15)7-8-22-17)18-16(10-12)24(5)20(26)21(2,3)29-18/h7-11,22H,6H2,1-5H3.
What are the key properties of 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 429.50 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 118467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).