5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone

C13H12N2OS — CID 121190850

IUPAC5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2Cc3cccnc3C2)c1
InChIInChI=1S/C13H12N2OS/c1-9-5-12(17-8-9)13(16)15-6-10-3-2-4-14-11(10)7-15/h2-5,8H,6-7H2,1H3
InChIKeyWQGUQTUVQSUMCS-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.61
Rot. Bonds1

About 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone

5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone (PubChem CID 121190850) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone
PubChem CID121190850
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2Cc3cccnc3C2)c1
InChIInChI=1S/C13H12N2OS/c1-9-5-12(17-8-9)13(16)15-6-10-3-2-4-14-11(10)7-15/h2-5,8H,6-7H2,1H3
InChIKeyWQGUQTUVQSUMCS-UHFFFAOYSA-N
XLogP2.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone?
The IUPAC name of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone (CID 121190850) is 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2Cc3cccnc3C2)c1.
What is the InChIKey of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone?
The InChIKey is WQGUQTUVQSUMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-5-12(17-8-9)13(16)15-6-10-3-2-4-14-11(10)7-15/h2-5,8H,6-7H2,1H3.
What are the key properties of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone?
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone has a molecular weight of 244.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 121190850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).