7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile

C19H13N3O2S — CID 54727542

IUPAC7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1ccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)s1
InChIInChI=1S/C19H13N3O2S/c1-11-2-7-16(25-11)12-3-5-13(6-4-12)22-9-8-15-17(22)18(23)14(10-20)19(24)21-15/h2-9H,1H3,(H2,21,23,24)
InChIKeyDOYXQQPPJADKPA-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.93
Rot. Bonds2

About 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile

7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 54727542) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID54727542
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1ccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)s1
InChIInChI=1S/C19H13N3O2S/c1-11-2-7-16(25-11)12-3-5-13(6-4-12)22-9-8-15-17(22)18(23)14(10-20)19(24)21-15/h2-9H,1H3,(H2,21,23,24)
InChIKeyDOYXQQPPJADKPA-UHFFFAOYSA-N
XLogP3.93
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-fluoro-3-pyridinyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 67052929
7-hydroxy-1-(4-methoxyphenyl)-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 67052860
3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid
CID 67052849
7-hydroxy-6-(methyliminomethyl)-1-[4-(6-methyl-3-pyridinyl)phenyl]-4H-pyrrolo[3,2-b]pyridin-5-one
CID 137069382
1-(4-bromophenyl)-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 123621243
4-hydroxy-3-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
CID 54678070
1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 54727480
6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656656
4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657131
4-(5-methylthiophen-2-yl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656648
azane;3-(4-methylphenyl)-5-oxo-4H-imidazo[4,5-b]pyridine-6,7-dicarbonitrile
CID 11652231
4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
CID 54716832

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile (CID 54727542) is 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile is Cc1ccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)s1.
What is the InChIKey of 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is DOYXQQPPJADKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c1-11-2-7-16(25-11)12-3-5-13(6-4-12)22-9-8-15-17(22)18(23)14(10-20)19(24)21-15/h2-9H,1H3,(H2,21,23,24).
What are the key properties of 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 347.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 54727542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).