6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

C23H25N3O6S — CID 58600216

IUPAC6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
SMILESCC1C(O)C(SC2=Nc3ccc(-c4ccc(C#N)n4C)cc3C(C)(C)O2)OC(C(=O)O)C1O
InChIInChI=1S/C23H25N3O6S/c1-11-17(27)19(20(29)30)31-21(18(11)28)33-22-25-15-7-5-12(9-14(15)23(2,3)32-22)16-8-6-13(10-24)26(16)4/h5-9,11,17-19,21,27-28H,1-4H3,(H,29,30)
InChIKeyOAGXUZPTRSDYAD-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.72
Rot. Bonds3

About 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (PubChem CID 58600216) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
PubChem CID58600216
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
SMILESCC1C(O)C(SC2=Nc3ccc(-c4ccc(C#N)n4C)cc3C(C)(C)O2)OC(C(=O)O)C1O
InChIInChI=1S/C23H25N3O6S/c1-11-17(27)19(20(29)30)31-21(18(11)28)33-22-25-15-7-5-12(9-14(15)23(2,3)32-22)16-8-6-13(10-24)26(16)4/h5-9,11,17-19,21,27-28H,1-4H3,(H,29,30)
InChIKeyOAGXUZPTRSDYAD-UHFFFAOYSA-N
XLogP2.72
TPSA137.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
CID 46204832
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
CID 45375985
[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine
CID 86601520
5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
CID 69114652
5-(4-amino-3-fluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 15604500
6-[6-(4-cyano-5-methylcyclopenta-1,3-dien-1-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11684276
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155806143
N-[5-(5-cyano-1-methylpyrrol-2-yl)-2-fluorophenyl]-2-methylpropanamide
CID 155809311
tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 24956378
N-[4-(5-cyano-1-methylpyrrol-2-yl)phenyl]-N-cyclohexylformamide
CID 141162334

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (CID 58600216) is 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is CC1C(O)C(SC2=Nc3ccc(-c4ccc(C#N)n4C)cc3C(C)(C)O2)OC(C(=O)O)C1O.
What is the InChIKey of 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The InChIKey is OAGXUZPTRSDYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-11-17(27)19(20(29)30)31-21(18(11)28)33-22-25-15-7-5-12(9-14(15)23(2,3)32-22)16-8-6-13(10-24)26(16)4/h5-9,11,17-19,21,27-28H,1-4H3,(H,29,30).
What are the key properties of 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 58600216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).