ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

C24H23N5O4S — CID 163363675

IUPACethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)c2c(nc(N)c(C#N)c2N)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23N5O4S/c1-3-33-24(30)21-18(15-7-5-4-6-8-15)19-20(26)17(13-25)22(27)28-23(19)29(21)34(31,32)16-11-9-14(2)10-12-16/h4-12,18,21H,3H2,1-2H3,(H4,26,27,28)
InChIKeyUHNIBJQIFHKMOE-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 163363675) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID163363675
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Nameethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)c2c(nc(N)c(C#N)c2N)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23N5O4S/c1-3-33-24(30)21-18(15-7-5-4-6-8-15)19-20(26)17(13-25)22(27)28-23(19)29(21)34(31,32)16-11-9-14(2)10-12-16/h4-12,18,21H,3H2,1-2H3,(H4,26,27,28)
InChIKeyUHNIBJQIFHKMOE-UHFFFAOYSA-N
XLogP2.70
TPSA152.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (CID 163363675) is ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)C1C(c2ccccc2)c2c(nc(N)c(C#N)c2N)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UHNIBJQIFHKMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-3-33-24(30)21-18(15-7-5-4-6-8-15)19-20(26)17(13-25)22(27)28-23(19)29(21)34(31,32)16-11-9-14(2)10-12-16/h4-12,18,21H,3H2,1-2H3,(H4,26,27,28).
What are the key properties of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 163363675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).