propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate

C26H24N2O4S — CID 3954452

IUPACpropan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1
InChIInChI=1S/C26H24N2O4S/c1-17(2)32-25(30)13-20(29)16-33-26-23(15-27)22(18-9-11-21(31-3)12-10-18)14-24(28-26)19-7-5-4-6-8-19/h4-12,14,17H,13,16H2,1-3H3
InChIKeyPGQGSBOZHNECOL-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.30
Rot. Bonds9

About propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate

propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 3954452) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID3954452
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Namepropan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1
InChIInChI=1S/C26H24N2O4S/c1-17(2)32-25(30)13-20(29)16-33-26-23(15-27)22(18-9-11-21(31-3)12-10-18)14-24(28-26)19-7-5-4-6-8-19/h4-12,14,17H,13,16H2,1-3H3
InChIKeyPGQGSBOZHNECOL-UHFFFAOYSA-N
XLogP5.30
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 3954452) is propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1.
What is the InChIKey of propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is PGQGSBOZHNECOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17(2)32-25(30)13-20(29)16-33-26-23(15-27)22(18-9-11-21(31-3)12-10-18)14-24(28-26)19-7-5-4-6-8-19/h4-12,14,17H,13,16H2,1-3H3.
What are the key properties of propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 460.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3954452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).