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

C20H17N3O2S — CID 126458358

IUPAC7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C20H17N3O2S/c1-13(24)14-6-8-15(9-7-14)22-19-18-17(5-2-10-21-18)20(25)23(19)12-16-4-3-11-26-16/h2-11,19,22H,12H2,1H3
InChIKeyTUSCRVIJDNENEE-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.11
Rot. Bonds5

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

7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 126458358) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID126458358
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C20H17N3O2S/c1-13(24)14-6-8-15(9-7-14)22-19-18-17(5-2-10-21-18)20(25)23(19)12-16-4-3-11-26-16/h2-11,19,22H,12H2,1H3
InChIKeyTUSCRVIJDNENEE-UHFFFAOYSA-N
XLogP4.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714060
7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359735
6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866840
(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666259
(7R)-7-(2,3-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666198
7-(2-methoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866836
7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866914
(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666254
(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714064
7-(4-chloro-2-methylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582201
N-[4-[[(7S)-6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]phenyl]acetamide
CID 92714418
(7S)-7-(2-chloro-4-fluoroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714103

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 126458358) is 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TUSCRVIJDNENEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13(24)14-6-8-15(9-7-14)22-19-18-17(5-2-10-21-18)20(25)23(19)12-16-4-3-11-26-16/h2-11,19,22H,12H2,1H3.
What are the key properties of 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 363.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 126458358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).