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'}

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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).