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

C19H15ClN2O4S — CID 8949689

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

[5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 8949689) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 8949689
• Molecular Formula: C19H15ClN2O4S
• Molecular Weight: 402.86 g/mol
• Exact Mass: 402.04
• IUPAC Name: [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: C[C@H]1c2ccsc2CCN1C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C19H15ClN2O4S/c1-11-13-7-9-27-18(13)6-8-21(11)19(23)17-5-4-16(26-17)14-3-2-12(22(24)25)10-15(14)20/h2-5,7,9-11H,6,8H2,1H3/t11-/m0/s1
• InChIKey: RAFQPUHOBWAKRI-NSHDSACASA-N
• XLogP: 5.33
• TPSA: 76.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.86
LogP ≤ 5	5.33
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 [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The IUPAC name of [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 8949689) is [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

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

The canonical SMILES for [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is C[C@H]1c2ccsc2CCN1C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.

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

The InChIKey is RAFQPUHOBWAKRI-NSHDSACASA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-11-13-7-9-27-18(13)6-8-21(11)19(23)17-5-4-16(26-17)14-3-2-12(22(24)25)10-15(14)20/h2-5,7,9-11H,6,8H2,1H3/t11-/m0/s1.

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

[5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 402.86 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 8949689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).