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

C27H29N5O7S — CID 163363665

IUPACethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1c2c(nc(N)c(C#N)c2N)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H29N5O7S/c1-6-39-27(33)21-20-22(29)17(13-28)25(30)31-26(20)32(40(34,35)16-9-7-14(2)8-10-16)23(21)15-11-18(36-3)24(38-5)19(12-15)37-4/h7-12,21,23H,6H2,1-5H3,(H4,29,30,31)
InChIKeyTWBLNMNYQRDUNH-UHFFFAOYSA-N
MW567.62 g/mol
LogP3.05
Rot. Bonds8

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

ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 163363665) has the molecular formula C27H29N5O7S and a molecular weight of 567.62 g/mol. Its IUPAC name is ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID163363665
Molecular FormulaC27H29N5O7S
Molecular Weight567.62 g/mol
Exact Mass567.18
IUPAC Nameethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1c2c(nc(N)c(C#N)c2N)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H29N5O7S/c1-6-39-27(33)21-20-22(29)17(13-28)25(30)31-26(20)32(40(34,35)16-9-7-14(2)8-10-16)23(21)15-11-18(36-3)24(38-5)19(12-15)37-4/h7-12,21,23H,6H2,1-5H3,(H4,29,30,31)
InChIKeyTWBLNMNYQRDUNH-UHFFFAOYSA-N
XLogP3.05
TPSA180.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 163363668
CID 163363668
CID 163363673
CID 163363673

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate (CID 163363665) is ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)C1c2c(nc(N)c(C#N)c2N)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is TWBLNMNYQRDUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S/c1-6-39-27(33)21-20-22(29)17(13-28)25(30)31-26(20)32(40(34,35)16-9-7-14(2)8-10-16)23(21)15-11-18(36-3)24(38-5)19(12-15)37-4/h7-12,21,23H,6H2,1-5H3,(H4,29,30,31).
What are the key properties of ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diamino-5-cyano-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 163363665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).