propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate

C28H30BrN3O3S — CID 98359484

About propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate

propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 98359484) has the molecular formula C28H30BrN3O3S and a molecular weight of 568.54 g/mol. Its IUPAC name is propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98359484
• Molecular Formula: C28H30BrN3O3S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 567.12
• IUPAC Name: propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1
• InChI: InChI=1S/C28H30BrN3O3S/c1-16(2)19-6-8-20(9-7-19)26-23(14-30)27(31-18(5)25(26)28(34)35-17(3)4)36-15-24(33)32-22-12-10-21(29)11-13-22/h6-13,16-17,26,31H,15H2,1-5H3,(H,32,33)/t26-/m0/s1
• InChIKey: FRTGRUXYMUCSLR-SANMLTNESA-N
• XLogP: 6.59
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate (CID 98359484) is propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1.

What is the InChIKey of propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is FRTGRUXYMUCSLR-SANMLTNESA-N. The full InChI is InChI=1S/C28H30BrN3O3S/c1-16(2)19-6-8-20(9-7-19)26-23(14-30)27(31-18(5)25(26)28(34)35-17(3)4)36-15-24(33)32-22-12-10-21(29)11-13-22/h6-13,16-17,26,31H,15H2,1-5H3,(H,32,33)/t26-/m0/s1.

What are the key properties of propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate?

propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 568.54 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98359484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).