(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C21H16ClN3OS — CID 143384757

IUPAC(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCSNc1cccc(-c2ccnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C21H16ClN3OS/c1-27-25-16-4-2-3-14(11-16)17-9-10-23-21-19(17)18(12-24-21)20(26)13-5-7-15(22)8-6-13/h2-12,25H,1H3,(H,23,24)
InChIKeyGCJUPGLYKYZLKQ-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.80
Rot. Bonds5

About (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 143384757) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID143384757
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCSNc1cccc(-c2ccnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C21H16ClN3OS/c1-27-25-16-4-2-3-14(11-16)17-9-10-23-21-19(17)18(12-24-21)20(26)13-5-7-15(22)8-6-13/h2-12,25H,1H3,(H,23,24)
InChIKeyGCJUPGLYKYZLKQ-UHFFFAOYSA-N
XLogP5.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]propan-2-one
CID 58086102
N-[3-[3-(2,3-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfinamide
CID 143071890
(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143071850
[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-fluorophenyl)methanone
CID 11348729
(3-hydroxyphenyl)-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385108
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11189486
3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006154
4-[3-(1,3-dichloropyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 143384981
(4-chloro-3-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107998394
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-ethylphenyl)methanone
CID 115512719
(5-fluoro-2-methylphenyl)-[4-(3-methylsulfinylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384660
(3-amino-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 143384757) is (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CSNc1cccc(-c2ccnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c23)c1.
What is the InChIKey of (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is GCJUPGLYKYZLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c1-27-25-16-4-2-3-14(11-16)17-9-10-23-21-19(17)18(12-24-21)20(26)13-5-7-15(22)8-6-13/h2-12,25H,1H3,(H,23,24).
What are the key properties of (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 393.90 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[3-(methylsulfanylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 143384757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).