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

About 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

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 (PubChem CID 1385092) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	1385092
Molecular Formula	C26H27N3O5S
Molecular Weight	493.59 g/mol
Exact Mass	493.17
IUPAC Name	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
SMILES	COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccc(C(C)C)cc1
InChI	InChI=1S/C26H27N3O5S/c1-15(2)16-5-7-17(8-6-16)22-20(13-27)25(29-24(31)23(22)26(32)34-4)35-14-21(30)28-18-9-11-19(33-3)12-10-18/h5-12,15,22-23H,14H2,1-4H3,(H,28,30)(H,29,31)/t22-,23-/m1/s1
InChIKey	GFCUYHSIKGIQDX-DHIUTWEWSA-N
XLogP	3.93
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.93
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)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of 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?

The InChIKey is GFCUYHSIKGIQDX-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-15(2)16-5-7-17(8-6-16)22-20(13-27)25(29-24(31)23(22)26(32)34-4)35-14-21(30)28-18-9-11-19(33-3)12-10-18/h5-12,15,22-23H,14H2,1-4H3,(H,28,30)(H,29,31)/t22-,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 493.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 1385092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).