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

C36H29N3O4S2 — CID 99679820

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

(2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99679820) has the molecular formula C36H29N3O4S2 and a molecular weight of 631.78 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• PubChem CID: 99679820
• Molecular Formula: C36H29N3O4S2
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.16
• IUPAC Name: (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c2C#N)c(OC)c1
• InChI: InChI=1S/C36H29N3O4S2/c1-23(35(41)38-26-13-11-25(12-14-26)33(40)18-16-28-10-7-19-44-28)45-36-31(22-37)30(21-32(39-36)24-8-5-4-6-9-24)29-17-15-27(42-2)20-34(29)43-3/h4-21,23H,1-3H3,(H,38,41)/b18-16+/t23-/m0/s1
• InChIKey: NKMPSPUYGIJCJE-NGIFANIDSA-N
• XLogP: 8.38
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99679820) is (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

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

The canonical SMILES for (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c2C#N)c(OC)c1.

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

The InChIKey is NKMPSPUYGIJCJE-NGIFANIDSA-N. The full InChI is InChI=1S/C36H29N3O4S2/c1-23(35(41)38-26-13-11-25(12-14-26)33(40)18-16-28-10-7-19-44-28)45-36-31(22-37)30(21-32(39-36)24-8-5-4-6-9-24)29-17-15-27(42-2)20-34(29)43-3/h4-21,23H,1-3H3,(H,38,41)/b18-16+/t23-/m0/s1.

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

(2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 631.78 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99679820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).