2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

C22H18ClNO3S — CID 53303070

IUPAC2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1cccc(-c2c(Cl)sc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)c1
InChIInChI=1S/C22H18ClNO3S/c1-12-7-9-14(10-8-12)22(2)18(25)17-16(13-5-4-6-15(11-13)27-3)19(23)28-20(17)24-21(22)26/h4-11H,1-3H3,(H,24,26)
InChIKeyTUYACEXFMBZPPO-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.48
Rot. Bonds3

About 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53303070) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53303070
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1cccc(-c2c(Cl)sc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)c1
InChIInChI=1S/C22H18ClNO3S/c1-12-7-9-14(10-8-12)22(2)18(25)17-16(13-5-4-6-15(11-13)27-3)19(23)28-20(17)24-21(22)26/h4-11H,1-3H3,(H,24,26)
InChIKeyTUYACEXFMBZPPO-UHFFFAOYSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione with MolForge

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Related Compounds

2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304006
2-chloro-3-(2-fluoro-4-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302710
2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302713
5-methoxy-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 126472533
2-(3-methoxyphenyl)-1,3,5-trimethylbenzene
CID 66916575
1,3,5-trichloro-2-(3-methoxyphenyl)benzene
CID 57304526
5-fluoro-5-(3-methoxyphenyl)-3-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297663
4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 118542012
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
CID 158800989
4-(3-methoxyphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53303070) is 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is COc1cccc(-c2c(Cl)sc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)c1.
What is the InChIKey of 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is TUYACEXFMBZPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-12-7-9-14(10-8-12)22(2)18(25)17-16(13-5-4-6-15(11-13)27-3)19(23)28-20(17)24-21(22)26/h4-11H,1-3H3,(H,24,26).
What are the key properties of 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 411.91 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53303070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).