(2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide

C35H26ClN3O2S2 — CID 99129855

About (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide

(2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99129855) has the molecular formula C35H26ClN3O2S2 and a molecular weight of 620.20 g/mol. Its IUPAC name is (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• PubChem CID: 99129855
• Molecular Formula: C35H26ClN3O2S2
• Molecular Weight: 620.20 g/mol
• Exact Mass: 619.12
• IUPAC Name: (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• SMILES: Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(S[C@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c2C#N)cc1
• InChI: InChI=1S/C35H26ClN3O2S2/c1-22-5-7-24(8-6-22)30-20-32(25-9-13-27(36)14-10-25)39-35(31(30)21-37)43-23(2)34(41)38-28-15-11-26(12-16-28)33(40)18-17-29-4-3-19-42-29/h3-20,23H,1-2H3,(H,38,41)/b18-17+/t23-/m1/s1
• InChIKey: PQIOSUJPFMSOHM-SDFCAVLBSA-N
• XLogP: 9.33
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.20
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The IUPAC name of (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99129855) is (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

What is the SMILES notation for (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The canonical SMILES for (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(S[C@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c2C#N)cc1.

What is the InChIKey of (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The InChIKey is PQIOSUJPFMSOHM-SDFCAVLBSA-N. The full InChI is InChI=1S/C35H26ClN3O2S2/c1-22-5-7-24(8-6-22)30-20-32(25-9-13-27(36)14-10-25)39-35(31(30)21-37)43-23(2)34(41)38-28-15-11-26(12-16-28)33(40)18-17-29-4-3-19-42-29/h3-20,23H,1-2H3,(H,38,41)/b18-17+/t23-/m1/s1.

What are the key properties of (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

(2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 620.20 g/mol, XLogP of 9.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-(4-chlorophenyl)-3-cyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99129855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).