(E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one

C24H23NOS — CID 164785870

About (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one

(E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one (PubChem CID 164785870) has the molecular formula C24H23NOS and a molecular weight of 373.52 g/mol. Its IUPAC name is (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 164785870
• Molecular Formula: C24H23NOS
• Molecular Weight: 373.52 g/mol
• Exact Mass: 373.15
• IUPAC Name: (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one
• SMILES: Cc1cc2c(s1)CN(C(=O)/C=C/c1ccccc1)C[C@H]2c1ccccc1C
• InChI: InChI=1S/C24H23NOS/c1-17-8-6-7-11-20(17)22-15-25(16-23-21(22)14-18(2)27-23)24(26)13-12-19-9-4-3-5-10-19/h3-14,22H,15-16H2,1-2H3/b13-12+/t22-/m0/s1
• InChIKey: ACCRAEVVTSUFIK-GNNUASRNSA-N
• XLogP: 5.55
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one (CID 164785870) is (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one is Cc1cc2c(s1)CN(C(=O)/C=C/c1ccccc1)C[C@H]2c1ccccc1C.

What is the InChIKey of (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one?

The InChIKey is ACCRAEVVTSUFIK-GNNUASRNSA-N. The full InChI is InChI=1S/C24H23NOS/c1-17-8-6-7-11-20(17)22-15-25(16-23-21(22)14-18(2)27-23)24(26)13-12-19-9-4-3-5-10-19/h3-14,22H,15-16H2,1-2H3/b13-12+/t22-/m0/s1.

What are the key properties of (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one?

(E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one has a molecular weight of 373.52 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 164785870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).