6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile

C31H26F2N2O2S2 — CID 19545115

About 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile

6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile (PubChem CID 19545115) has the molecular formula C31H26F2N2O2S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile
• PubChem CID: 19545115
• Molecular Formula: C31H26F2N2O2S2
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.14
• IUPAC Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile
• SMILES: CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(CSc3nc(C(F)F)cc(-c4ccccc4)c3C#N)c2)s1
• InChI: InChI=1S/C31H26F2N2O2S2/c1-3-7-23-12-15-29(39-23)27(36)13-10-20-11-14-28(37-2)22(16-20)19-38-31-25(18-34)24(17-26(35-31)30(32)33)21-8-5-4-6-9-21/h4-6,8-17,30H,3,7,19H2,1-2H3/b13-10+
• InChIKey: SZENZOMQSLDMPP-JLHYYAGUSA-N
• XLogP: 8.77
• TPSA: 62.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile?

The IUPAC name of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile (CID 19545115) is 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile is CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(CSc3nc(C(F)F)cc(-c4ccccc4)c3C#N)c2)s1.

What is the InChIKey of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile?

The InChIKey is SZENZOMQSLDMPP-JLHYYAGUSA-N. The full InChI is InChI=1S/C31H26F2N2O2S2/c1-3-7-23-12-15-29(39-23)27(36)13-10-20-11-14-28(37-2)22(16-20)19-38-31-25(18-34)24(17-26(35-31)30(32)33)21-8-5-4-6-9-21/h4-6,8-17,30H,3,7,19H2,1-2H3/b13-10+.

What are the key properties of 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile?

6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile has a molecular weight of 560.69 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-oxo-3-(5-propylthiophen-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 19545115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).