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

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

(2R)-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (PubChem CID 99129928) has the molecular formula C35H27N3O2S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-6-(4-methylphenyl)-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-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
PubChem CID	99129928
Molecular Formula	C35H27N3O2S2
Molecular Weight	585.75 g/mol
Exact Mass	585.15
IUPAC Name	(2R)-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
SMILES	Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)n2)cc1
InChI	InChI=1S/C35H27N3O2S2/c1-23-10-12-26(13-11-23)32-21-30(25-7-4-3-5-8-25)31(22-36)35(38-32)42-24(2)34(40)37-28-16-14-27(15-17-28)33(39)19-18-29-9-6-20-41-29/h3-21,24H,1-2H3,(H,37,40)/b19-18+/t24-/m1/s1
InChIKey	ZENJAVULRYPVLC-QIDLBESASA-N
XLogP	8.67
TPSA	82.85 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-cyano-6-(4-methylphenyl)-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-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide (CID 99129928) is (2R)-2-[[3-cyano-6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is Cc1ccc(-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-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide?

The InChIKey is ZENJAVULRYPVLC-QIDLBESASA-N. The full InChI is InChI=1S/C35H27N3O2S2/c1-23-10-12-26(13-11-23)32-21-30(25-7-4-3-5-8-25)31(22-36)35(38-32)42-24(2)34(40)37-28-16-14-27(15-17-28)33(39)19-18-29-9-6-20-41-29/h3-21,24H,1-2H3,(H,37,40)/b19-18+/t24-/m1/s1.

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

(2R)-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide has a molecular weight of 585.75 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide is sourced from PubChem (CID 99129928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).