4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one

C9H11N3OS — CID 73014005

IUPAC4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one
SMILESCc1[nH]c2[nH]c(=O)c(S)c(N)c2c1C
InChIInChI=1S/C9H11N3OS/c1-3-4(2)11-8-5(3)6(10)7(14)9(13)12-8/h14H,1-2H3,(H4,10,11,12,13)
InChIKeyNKVYJLLZIISDJC-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.34
Rot. Bonds

About 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one

4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one (PubChem CID 73014005) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one
PubChem CID73014005
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one
SMILESCc1[nH]c2[nH]c(=O)c(S)c(N)c2c1C
InChIInChI=1S/C9H11N3OS/c1-3-4(2)11-8-5(3)6(10)7(14)9(13)12-8/h14H,1-2H3,(H4,10,11,12,13)
InChIKeyNKVYJLLZIISDJC-UHFFFAOYSA-N
XLogP1.34
TPSA74.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135578192
2,5,6-Trimethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135730205
N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)acetamide
CID 4435711
N-(3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 4271700
N-(1,3,4,5-tetramethylpyrrol-2-yl)acetamide
CID 59930421
2-Propan-2-yl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one
CID 89034161
2-Ethyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one
CID 89034168
2-Methyl-1,7-dihydro-6H-pyrrolo[2,3-b]pyridin-6-one
CID 89034416
2-Tert-butyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one
CID 90244914
2-Cyclopentyl-5,6-dimethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136383803
5,6-Dimethyl-2-propan-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136383810
2,3-Diethyl-6-sulfanylidene-1,7-dihydropyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 144382084

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one?
The IUPAC name of 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one (CID 73014005) is 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one?
The canonical SMILES for 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one is Cc1[nH]c2[nH]c(=O)c(S)c(N)c2c1C.
What is the InChIKey of 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one?
The InChIKey is NKVYJLLZIISDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-3-4(2)11-8-5(3)6(10)7(14)9(13)12-8/h14H,1-2H3,(H4,10,11,12,13).
What are the key properties of 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one?
4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one has a molecular weight of 209.27 g/mol, XLogP of 1.34, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3-dimethyl-5-sulfanyl-1,7-dihydropyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 73014005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).