(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C22H18N2O2S — CID 143071850

IUPAC(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cccc(C(=O)c2c[nH]c3nccc(-c4cccc(SC)c4)c23)c1
InChIInChI=1S/C22H18N2O2S/c1-26-16-7-3-6-15(11-16)21(25)19-13-24-22-20(19)18(9-10-23-22)14-5-4-8-17(12-14)27-2/h3-13H,1-2H3,(H,23,24)
InChIKeyMOBOOGJAVAUDTG-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.19
Rot. Bonds5

About (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 143071850) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID143071850
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cccc(C(=O)c2c[nH]c3nccc(-c4cccc(SC)c4)c23)c1
InChIInChI=1S/C22H18N2O2S/c1-26-16-7-3-6-15(11-16)21(25)19-13-24-22-20(19)18(9-10-23-22)14-5-4-8-17(12-14)27-2/h3-13H,1-2H3,(H,23,24)
InChIKeyMOBOOGJAVAUDTG-UHFFFAOYSA-N
XLogP5.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006154
(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384757
(3-hydroxyphenyl)-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385108
1-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]propan-2-one
CID 58086102
(4-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-dimethoxyphenyl)methanone
CID 58086473
(5-fluoro-2-methylphenyl)-[4-(3-methylsulfinylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384660
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 115512615
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882309
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
(3-methoxyphenyl)-quinolin-4-ylmethanone
CID 86811128
(2-bromo-3-pyridinyl)-(3-methoxyphenyl)methanone
CID 139998060
N-[3-[3-(2,3-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfinamide
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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 143071850) is (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1cccc(C(=O)c2c[nH]c3nccc(-c4cccc(SC)c4)c23)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is MOBOOGJAVAUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-26-16-7-3-6-15(11-16)21(25)19-13-24-22-20(19)18(9-10-23-22)14-5-4-8-17(12-14)27-2/h3-13H,1-2H3,(H,23,24).
What are the key properties of (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 374.47 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 143071850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).