5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile

C29H29N5O2S — CID 18874466

IUPAC5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile
SMILESCCc1ccc(Nc2sc3c(-c4ccccc4)c(C#N)c(N)nc3c2C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C29H29N5O2S/c1-4-19-10-12-21(13-11-19)32-28-24(29(35)34-15-17(2)36-18(3)16-34)25-26(37-28)23(20-8-6-5-7-9-20)22(14-30)27(31)33-25/h5-13,17-18,32H,4,15-16H2,1-3H3,(H2,31,33)
InChIKeyNJLKPRNGYSLYSS-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.97
Rot. Bonds5

About 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile

5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 18874466) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile
PubChem CID18874466
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile
SMILESCCc1ccc(Nc2sc3c(-c4ccccc4)c(C#N)c(N)nc3c2C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C29H29N5O2S/c1-4-19-10-12-21(13-11-19)32-28-24(29(35)34-15-17(2)36-18(3)16-34)25-26(37-28)23(20-8-6-5-7-9-20)22(14-30)27(31)33-25/h5-13,17-18,32H,4,15-16H2,1-3H3,(H2,31,33)
InChIKeyNJLKPRNGYSLYSS-UHFFFAOYSA-N
XLogP5.97
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile (CID 18874466) is 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile is CCc1ccc(Nc2sc3c(-c4ccccc4)c(C#N)c(N)nc3c2C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is NJLKPRNGYSLYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-4-19-10-12-21(13-11-19)32-28-24(29(35)34-15-17(2)36-18(3)16-34)25-26(37-28)23(20-8-6-5-7-9-20)22(14-30)27(31)33-25/h5-13,17-18,32H,4,15-16H2,1-3H3,(H2,31,33).
What are the key properties of 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile?
5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 511.65 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,6-dimethylmorpholine-4-carbonyl)-2-(4-ethylanilino)-7-phenylthieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 18874466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).