methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126343354) has the molecular formula C25H22BrCl2N3O5S and a molecular weight of 627.34 g/mol. Its IUPAC name is methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126343354
Molecular Formula	C25H22BrCl2N3O5S
Molecular Weight	627.34 g/mol
Exact Mass	624.98
IUPAC Name	methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3C)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C25H22BrCl2N3O5S/c1-4-36-22-16(27)8-13(9-17(22)28)20-15(10-29)24(31-23(33)21(20)25(34)35-3)37-11-19(32)30-18-6-5-14(26)7-12(18)2/h5-9,20-21H,4,11H2,1-3H3,(H,30,32)(H,31,33)/t20-,21-/m1/s1
InChIKey	XIBPZQDCYKYSKC-NHCUHLMSSA-N
XLogP	5.57
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.34
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126343354) is methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3C)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

What is the InChIKey of methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is XIBPZQDCYKYSKC-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O5S/c1-4-36-22-16(27)8-13(9-17(22)28)20-15(10-29)24(31-23(33)21(20)25(34)35-3)37-11-19(32)30-18-6-5-14(26)7-12(18)2/h5-9,20-21H,4,11H2,1-3H3,(H,30,32)(H,31,33)/t20-,21-/m1/s1.

What are the key properties of methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 627.34 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-6-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126343354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).