(2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide

C37H31N3O5S2 — CID 99679597

About (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide

(2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99679597) has the molecular formula C37H31N3O5S2 and a molecular weight of 661.81 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• PubChem CID: 99679597
• Molecular Formula: C37H31N3O5S2
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.17
• IUPAC Name: (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• SMILES: COc1cc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C37H31N3O5S2/c1-23(36(42)39-27-14-12-25(13-15-27)32(41)17-16-28-11-8-18-46-28)47-37-30(22-38)29(21-31(40-37)24-9-6-5-7-10-24)26-19-33(43-2)35(45-4)34(20-26)44-3/h5-21,23H,1-4H3,(H,39,42)/b17-16+/t23-/m0/s1
• InChIKey: FYCJCUJGGJFKAX-OFYULWLWSA-N
• XLogP: 8.39
• TPSA: 110.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The IUPAC name of (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99679597) is (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is COc1cc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c2C#N)cc(OC)c1OC.

What is the InChIKey of (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The InChIKey is FYCJCUJGGJFKAX-OFYULWLWSA-N. The full InChI is InChI=1S/C37H31N3O5S2/c1-23(36(42)39-27-14-12-25(13-15-27)32(41)17-16-28-11-8-18-46-28)47-37-30(22-38)29(21-31(40-37)24-9-6-5-7-10-24)26-19-33(43-2)35(45-4)34(20-26)44-3/h5-21,23H,1-4H3,(H,39,42)/b17-16+/t23-/m0/s1.

What are the key properties of (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

(2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 661.81 g/mol, XLogP of 8.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99679597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).