(4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C21H18N2O4S — CID 9245823

About (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 9245823) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 9245823
• Molecular Formula: C21H18N2O4S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.10
• IUPAC Name: (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: COc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H18N2O4S/c1-27-18-8-7-15(13-17(18)23(25)26)21(24)22-11-9-19-16(10-12-28-19)20(22)14-5-3-2-4-6-14/h2-8,10,12-13,20H,9,11H2,1H3/t20-/m0/s1
• InChIKey: FMOVMYRNLDSDNN-FQEVSTJZSA-N
• XLogP: 4.45
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The IUPAC name of (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 9245823) is (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The canonical SMILES for (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is COc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1[N+](=O)[O-].

What is the InChIKey of (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The InChIKey is FMOVMYRNLDSDNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-18-8-7-15(13-17(18)23(25)26)21(24)22-11-9-19-16(10-12-28-19)20(22)14-5-3-2-4-6-14/h2-8,10,12-13,20H,9,11H2,1H3/t20-/m0/s1.

What are the key properties of (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

(4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 9245823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).