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

C20H19N3OS — CID 20866914

IUPAC7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(C)c(NC2c3ncccc3C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C20H19N3OS/c1-13-7-8-14(2)17(11-13)22-19-18-16(6-3-9-21-18)20(24)23(19)12-15-5-4-10-25-15/h3-11,19,22H,12H2,1-2H3
InChIKeyPIGHIGFRRSZYIK-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.53
Rot. Bonds4

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

7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 20866914) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID20866914
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(C)c(NC2c3ncccc3C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C20H19N3OS/c1-13-7-8-14(2)17(11-13)22-19-18-16(6-3-9-21-18)20(24)23(19)12-15-5-4-10-25-15/h3-11,19,22H,12H2,1-2H3
InChIKeyPIGHIGFRRSZYIK-UHFFFAOYSA-N
XLogP4.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrrolopyridine, 13
CID 16719973
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CID 145966884
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)thiophene-2-carboxamide
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US9670157, 8 2,5-Dimethyl-1-(5-pyridin-3-yl-thiophen-3-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
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CID 660805
7-tert-butyl-2-(1-methyl-1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
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2-(2,4-dimethylanilino)-N-(thiophen-2-ylmethyl)-3-pyridinecarboxamide
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2-(2,5-Dimethyl-phenylamino)-N-thiophen-2-ylmethyl-nicotinamide
CID 3192333
N-(4-methylbenzyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 20866914) is 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(C)c(NC2c3ncccc3C(=O)N2Cc2cccs2)c1.
What is the InChIKey of 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is PIGHIGFRRSZYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-7-8-14(2)17(11-13)22-19-18-16(6-3-9-21-18)20(24)23(19)12-15-5-4-10-25-15/h3-11,19,22H,12H2,1-2H3.
What are the key properties of 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 349.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 20866914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).