2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C30H36N2O4S — CID 42843333

About 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843333) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42843333
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)CC(O)COCc1ccccc1
• InChI: InChI=1S/C30H36N2O4S/c1-3-15-31(18-25(33)21-35-20-24-7-5-4-6-8-24)19-30(34)32-16-13-29-27(14-17-37-29)28(32)22-36-26-11-9-23(2)10-12-26/h3-12,14,17,25,28,33H,1,13,15-16,18-22H2,2H3
• InChIKey: LVMGKNMGQMBAQV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843333) is 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)CC(O)COCc1ccccc1.

What is the InChIKey of 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is LVMGKNMGQMBAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-3-15-31(18-25(33)21-35-20-24-7-5-4-6-8-24)19-30(34)32-16-13-29-27(14-17-37-29)28(32)22-36-26-11-9-23(2)10-12-26/h3-12,14,17,25,28,33H,1,13,15-16,18-22H2,2H3.

What are the key properties of 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 520.70 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-3-phenylmethoxypropyl)-prop-2-enylamino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).