(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C27H28F3N5OS — CID 166490885

About (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490885) has the molecular formula C27H28F3N5OS and a molecular weight of 527.62 g/mol. Its IUPAC name is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166490885
• Molecular Formula: C27H28F3N5OS
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.20
• IUPAC Name: (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2c(C)cccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H28F3N5OS/c1-5-35-15-22(26(32-35)27(28,29)30)25-17(2)8-6-9-19(25)21-14-34(24(36)10-7-11-33(3)4)16-23-20(21)12-18(13-31)37-23/h6-10,12,15,21H,5,11,14,16H2,1-4H3/b10-7+/t21-/m0/s1
• InChIKey: GZZZPTOOARYDQI-CLNPQZTCSA-N
• XLogP: 5.42
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.42
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 (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490885) is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2c(C)cccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is GZZZPTOOARYDQI-CLNPQZTCSA-N. The full InChI is InChI=1S/C27H28F3N5OS/c1-5-35-15-22(26(32-35)27(28,29)30)25-17(2)8-6-9-19(25)21-14-34(24(36)10-7-11-33(3)4)16-23-20(21)12-18(13-31)37-23/h6-10,12,15,21H,5,11,14,16H2,1-4H3/b10-7+/t21-/m0/s1.

What are the key properties of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 527.62 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).