ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

C23H25N3O7S — CID 155141026

IUPACethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n(C)cc(-c3cc(S(C)(=O)=O)cc4c3OC(C)(C)C(=O)N4C)c2[nH]1
InChIInChI=1S/C23H25N3O7S/c1-7-32-21(28)16-10-14-18(24-16)15(11-25(4)20(14)27)13-8-12(34(6,30)31)9-17-19(13)33-23(2,3)22(29)26(17)5/h8-11,24H,7H2,1-6H3
InChIKeyLSRIXLXJFHCFDJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.25
Rot. Bonds4

About ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 155141026) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID155141026
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Nameethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n(C)cc(-c3cc(S(C)(=O)=O)cc4c3OC(C)(C)C(=O)N4C)c2[nH]1
InChIInChI=1S/C23H25N3O7S/c1-7-32-21(28)16-10-14-18(24-16)15(11-25(4)20(14)27)13-8-12(34(6,30)31)9-17-19(13)33-23(2,3)22(29)26(17)5/h8-11,24H,7H2,1-6H3
InChIKeyLSRIXLXJFHCFDJ-UHFFFAOYSA-N
XLogP2.25
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate (CID 155141026) is ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1cc2c(=O)n(C)cc(-c3cc(S(C)(=O)=O)cc4c3OC(C)(C)C(=O)N4C)c2[nH]1.
What is the InChIKey of ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is LSRIXLXJFHCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-7-32-21(28)16-10-14-18(24-16)15(11-25(4)20(14)27)13-8-12(34(6,30)31)9-17-19(13)33-23(2,3)22(29)26(17)5/h8-11,24H,7H2,1-6H3.
What are the key properties of ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate?
ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-7-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 155141026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).