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

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

methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126325785) has the molecular formula C22H17BrClN3O4S and a molecular weight of 534.82 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126325785
Molecular Formula	C22H17BrClN3O4S
Molecular Weight	534.82 g/mol
Exact Mass	532.98
IUPAC Name	methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2)=C(C#N)[C@@H]1c1cccc(Br)c1
InChI	InChI=1S/C22H17BrClN3O4S/c1-31-22(30)19-18(12-4-2-5-13(23)8-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-7-3-6-14(24)9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29)/t18-,19-/m0/s1
InChIKey	JNUMVCVWDJDLKQ-OALUTQOASA-N
XLogP	4.21
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.82
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of 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) is methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2)=C(C#N)[C@@H]1c1cccc(Br)c1.

What is the InChIKey of methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is JNUMVCVWDJDLKQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H17BrClN3O4S/c1-31-22(30)19-18(12-4-2-5-13(23)8-12)16(10-25)21(27-20(19)29)32-11-17(28)26-15-7-3-6-14(24)9-15/h2-9,18-19H,11H2,1H3,(H,26,28)(H,27,29)/t18-,19-/m0/s1.

What are the key properties of methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-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 (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126325785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).