6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H21N3OS — CID 20866840

IUPAC6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C)c(NC2c3ncccc3C(=O)N2Cc2cccs2)c(C)c1
InChIInChI=1S/C21H21N3OS/c1-13-10-14(2)18(15(3)11-13)23-20-19-17(7-4-8-22-19)21(25)24(20)12-16-6-5-9-26-16/h4-11,20,23H,12H2,1-3H3
InChIKeyGAVIDQLNHAYPBT-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.84
Rot. Bonds4

About 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 20866840) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID20866840
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C)c(NC2c3ncccc3C(=O)N2Cc2cccs2)c(C)c1
InChIInChI=1S/C21H21N3OS/c1-13-10-14(2)18(15(3)11-13)23-20-19-17(7-4-8-22-19)21(25)24(20)12-16-6-5-9-26-16/h4-11,20,23H,12H2,1-3H3
InChIKeyGAVIDQLNHAYPBT-UHFFFAOYSA-N
XLogP4.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 20866840) is 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc(C)c(NC2c3ncccc3C(=O)N2Cc2cccs2)c(C)c1.
What is the InChIKey of 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GAVIDQLNHAYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13-10-14(2)18(15(3)11-13)23-20-19-17(7-4-8-22-19)21(25)24(20)12-16-6-5-9-26-16/h4-11,20,23H,12H2,1-3H3.
What are the key properties of 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 363.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 20866840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).