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

C22H17ClFNO3S — CID 53302712

IUPAC2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1c(-c2c(Cl)sc3c2C(=O)C(C)(c2ccccc2)C(=O)N3)ccc(C)c1F
InChIInChI=1S/C22H17ClFNO3S/c1-11-9-10-13(17(28-3)16(11)24)14-15-18(26)22(2,12-7-5-4-6-8-12)21(27)25-20(15)29-19(14)23/h4-10H,1-3H3,(H,25,27)
InChIKeyAJYHUNUGZCNTAL-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.62
Rot. Bonds3

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

2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302712) has the molecular formula C22H17ClFNO3S and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302712
Molecular FormulaC22H17ClFNO3S
Molecular Weight429.90 g/mol
Exact Mass429.06
IUPAC Name2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1c(-c2c(Cl)sc3c2C(=O)C(C)(c2ccccc2)C(=O)N3)ccc(C)c1F
InChIInChI=1S/C22H17ClFNO3S/c1-11-9-10-13(17(28-3)16(11)24)14-15-18(26)22(2,12-7-5-4-6-8-12)21(27)25-20(15)29-19(14)23/h4-10H,1-3H3,(H,25,27)
InChIKeyAJYHUNUGZCNTAL-UHFFFAOYSA-N
XLogP5.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.62
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-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302712) is 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1c(-c2c(Cl)sc3c2C(=O)C(C)(c2ccccc2)C(=O)N3)ccc(C)c1F.
What is the InChIKey of 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is AJYHUNUGZCNTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3S/c1-11-9-10-13(17(28-3)16(11)24)14-15-18(26)22(2,12-7-5-4-6-8-12)21(27)25-20(15)29-19(14)23/h4-10H,1-3H3,(H,25,27).
What are the key properties of 2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 429.90 g/mol, XLogP of 5.62, 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-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).