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

C35H27N3O3S2 — CID 99129782

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

(2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99129782) has the molecular formula C35H27N3O3S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• PubChem CID: 99129782
• Molecular Formula: C35H27N3O3S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.15
• IUPAC Name: (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)n2)cc1
• InChI: InChI=1S/C35H27N3O3S2/c1-23(34(40)37-27-14-10-26(11-15-27)33(39)19-18-29-9-6-20-42-29)43-35-31(22-36)30(24-7-4-3-5-8-24)21-32(38-35)25-12-16-28(41-2)17-13-25/h3-21,23H,1-2H3,(H,37,40)/b19-18+/t23-/m1/s1
• InChIKey: QRZWXRFWVLVXOK-KIYMODEPSA-N
• XLogP: 8.37
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99129782) is (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide.

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

The canonical SMILES for (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)n2)cc1.

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

The InChIKey is QRZWXRFWVLVXOK-KIYMODEPSA-N. The full InChI is InChI=1S/C35H27N3O3S2/c1-23(34(40)37-27-14-10-26(11-15-27)33(39)19-18-29-9-6-20-42-29)43-35-31(22-36)30(24-7-4-3-5-8-24)21-32(38-35)25-12-16-28(41-2)17-13-25/h3-21,23H,1-2H3,(H,37,40)/b19-18+/t23-/m1/s1.

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

(2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 601.75 g/mol, XLogP of 8.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99129782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).