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

C34H23ClFN3O2S2 — CID 99679818

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

(2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99679818) has the molecular formula C34H23ClFN3O2S2 and a molecular weight of 624.16 g/mol. Its IUPAC name is (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• PubChem CID: 99679818
• Molecular Formula: C34H23ClFN3O2S2
• Molecular Weight: 624.16 g/mol
• Exact Mass: 623.09
• IUPAC Name: (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• SMILES: C[C@H](Sc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2F)c1C#N)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1
• InChI: InChI=1S/C34H23ClFN3O2S2/c1-21(33(41)38-25-14-10-23(11-15-25)32(40)17-16-26-5-4-18-42-26)43-34-29(20-37)28(27-6-2-3-7-30(27)36)19-31(39-34)22-8-12-24(35)13-9-22/h2-19,21H,1H3,(H,38,41)/b17-16+/t21-/m0/s1
• InChIKey: IPPJAHFNVWZRMR-PQORCFSTSA-N
• XLogP: 9.16
• 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	624.16
LogP ≤ 5	9.16
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 (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The IUPAC name of (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99679818) is (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

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

The canonical SMILES for (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is C[C@H](Sc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2F)c1C#N)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1.

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

The InChIKey is IPPJAHFNVWZRMR-PQORCFSTSA-N. The full InChI is InChI=1S/C34H23ClFN3O2S2/c1-21(33(41)38-25-14-10-23(11-15-25)32(40)17-16-26-5-4-18-42-26)43-34-29(20-37)28(27-6-2-3-7-30(27)36)19-31(39-34)22-8-12-24(35)13-9-22/h2-19,21H,1H3,(H,38,41)/b17-16+/t21-/m0/s1.

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

(2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 624.16 g/mol, XLogP of 9.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(4-chlorophenyl)-3-cyano-4-(2-fluorophenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99679818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).