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

C21H14ClF2NO3S — CID 53302500

IUPAC2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1c(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)ccc(F)c1C
InChIInChI=1S/C21H14ClF2NO3S/c1-10-13(23)9-8-12(16(10)28-2)14-15-17(26)21(24,11-6-4-3-5-7-11)20(27)25-19(15)29-18(14)22/h3-9H,1-2H3,(H,25,27)
InChIKeyMPDANMBHOSMLOH-UHFFFAOYSA-N
MW433.86 g/mol
LogP5.52
Rot. Bonds3

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

2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302500) has the molecular formula C21H14ClF2NO3S and a molecular weight of 433.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302500
Molecular FormulaC21H14ClF2NO3S
Molecular Weight433.86 g/mol
Exact Mass433.04
IUPAC Name2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1c(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)ccc(F)c1C
InChIInChI=1S/C21H14ClF2NO3S/c1-10-13(23)9-8-12(16(10)28-2)14-15-17(26)21(24,11-6-4-3-5-7-11)20(27)25-19(15)29-18(14)22/h3-9H,1-2H3,(H,25,27)
InChIKeyMPDANMBHOSMLOH-UHFFFAOYSA-N
XLogP5.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.86
LogP ≤ 55.52
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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Related Compounds

2-({4-[(6-Chloro-2-fluorophenyl)methoxy]phenyl}carbonylamino)-4,5,6,7-tetrahyd robenzo[b]thiophene-3-carboxamide
CID 3682569
2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302394
2,5-difluoro-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302396
5-fluoro-3-(4-methoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302397
5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302398
2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302399
2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-(4-fluorophenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302499
2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302501
2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302502
2-chloro-3-(2-fluoro-4-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302710
3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302711
2-chloro-3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302500) is 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1c(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)ccc(F)c1C.
What is the InChIKey of 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is MPDANMBHOSMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2NO3S/c1-10-13(23)9-8-12(16(10)28-2)14-15-17(26)21(24,11-6-4-3-5-7-11)20(27)25-19(15)29-18(14)22/h3-9H,1-2H3,(H,25,27).
What are the key properties of 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 433.86 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).