methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126315464) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126315464
Molecular Formula	C27H27N3O6S
Molecular Weight	521.60 g/mol
Exact Mass	521.16
IUPAC Name	methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)c1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC(=O)[C@H]2C(=O)OC)cc1
InChI	InChI=1S/C27H27N3O6S/c1-14-10-15(2)23(16(3)11-14)29-20(31)13-37-25-19(12-28)21(22(24(32)30-25)27(34)36-5)17-6-8-18(9-7-17)26(33)35-4/h6-11,21-22H,13H2,1-5H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1
InChIKey	FIVFVRUNPPDOHN-VXKWHMMOSA-N
XLogP	3.51
TPSA	134.59 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126315464) is methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC(=O)[C@H]2C(=O)OC)cc1.

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

The InChIKey is FIVFVRUNPPDOHN-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-14-10-15(2)23(16(3)11-14)29-20(31)13-37-25-19(12-28)21(22(24(32)30-25)27(34)36-5)17-6-8-18(9-7-17)26(33)35-4/h6-11,21-22H,13H2,1-5H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1.

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

methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126315464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).