methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C22H17BrClN3O4S — CID 3792507

IUPACmethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClN3O4S/c1-31-22(30)19-18(12-2-6-14(24)7-3-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-8-4-13(23)5-9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29)
InChIKeyBVLDTURRDAGFCZ-UHFFFAOYSA-N
MW534.82 g/mol
LogP4.21
Rot. Bonds6

About methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3792507) has the molecular formula C22H17BrClN3O4S and a molecular weight of 534.82 g/mol. Its IUPAC name is methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3792507
Molecular FormulaC22H17BrClN3O4S
Molecular Weight534.82 g/mol
Exact Mass532.98
IUPAC Namemethyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClN3O4S/c1-31-22(30)19-18(12-2-6-14(24)7-3-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-8-4-13(23)5-9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29)
InChIKeyBVLDTURRDAGFCZ-UHFFFAOYSA-N
XLogP4.21
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.82
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967
methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1388131
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988706
methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315555
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
methyl (3R,4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1385092
methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126145108
methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126325785
methyl (3R,4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1337450
methyl (3R,4S)-6-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126134386
methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328201

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3792507) is methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is BVLDTURRDAGFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O4S/c1-31-22(30)19-18(12-2-6-14(24)7-3-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-8-4-13(23)5-9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29).
What are the key properties of methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 534.82 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3792507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).