3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide

C21H17N3OS — CID 141118679

IUPAC3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2c(C(N)=O)n(Sc3ccccc3)c3cccnc23)cc1
InChIInChI=1S/C21H17N3OS/c1-14-9-11-15(12-10-14)18-19-17(8-5-13-23-19)24(20(18)21(22)25)26-16-6-3-2-4-7-16/h2-13H,1H3,(H2,22,25)
InChIKeyQSTDMNDSRDHUGL-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.67
Rot. Bonds4

About 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide

3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 141118679) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID141118679
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2c(C(N)=O)n(Sc3ccccc3)c3cccnc23)cc1
InChIInChI=1S/C21H17N3OS/c1-14-9-11-15(12-10-14)18-19-17(8-5-13-23-19)24(20(18)21(22)25)26-16-6-3-2-4-7-16/h2-13H,1H3,(H2,22,25)
InChIKeyQSTDMNDSRDHUGL-UHFFFAOYSA-N
XLogP4.67
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide (CID 141118679) is 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide is Cc1ccc(-c2c(C(N)=O)n(Sc3ccccc3)c3cccnc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is QSTDMNDSRDHUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-14-9-11-15(12-10-14)18-19-17(8-5-13-23-19)24(20(18)21(22)25)26-16-6-3-2-4-7-16/h2-13H,1H3,(H2,22,25).
What are the key properties of 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide?
3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-phenylsulfanylpyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 141118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).