2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone

C16H16N2OS — CID 121190905

IUPAC2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1Cc2cccnc2C1
InChIInChI=1S/C16H16N2OS/c19-16(12-20-11-13-5-2-1-3-6-13)18-9-14-7-4-8-17-15(14)10-18/h1-8H,9-12H2
InChIKeyIGXQQMFDNAGDOW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.86
Rot. Bonds4

About 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone

2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 121190905) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
PubChem CID121190905
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1Cc2cccnc2C1
InChIInChI=1S/C16H16N2OS/c19-16(12-20-11-13-5-2-1-3-6-13)18-9-14-7-4-8-17-15(14)10-18/h1-8H,9-12H2
InChIKeyIGXQQMFDNAGDOW-UHFFFAOYSA-N
XLogP2.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-phenylpropan-1-one
CID 121190856
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3,3-diphenylpropan-1-one
CID 121191045
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
CID 66082954
3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190953
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(2-methoxyphenyl)ethanone
CID 121191089
3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190973
2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
CID 4167092
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 64591824
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
cyclopentyl(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121184511
methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate
CID 121191028

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 121190905) is 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is O=C(CSCc1ccccc1)N1Cc2cccnc2C1.
What is the InChIKey of 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The InChIKey is IGXQQMFDNAGDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-16(12-20-11-13-5-2-1-3-6-13)18-9-14-7-4-8-17-15(14)10-18/h1-8H,9-12H2.
What are the key properties of 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 284.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 121190905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).