methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate

C29H30Cl3NO4S — CID 143424762

About methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate (PubChem CID 143424762) has the molecular formula C29H30Cl3NO4S and a molecular weight of 594.99 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
• PubChem CID: 143424762
• Molecular Formula: C29H30Cl3NO4S
• Molecular Weight: 594.99 g/mol
• Exact Mass: 593.10
• IUPAC Name: methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(N2C=CCCc3ccc(OC(CCCl)CCCl)cc32)cc1O[C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C29H30Cl3NO4S/c1-19(23-8-3-4-9-24(23)32)36-26-18-27(38-28(26)29(34)35-2)33-16-6-5-7-20-10-11-22(17-25(20)33)37-21(12-14-30)13-15-31/h3-4,6,8-11,16-19,21H,5,7,12-15H2,1-2H3/t19-/m1/s1
• InChIKey: OBMJXJWYXXWRLA-LJQANCHMSA-N
• XLogP: 8.93
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.99
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate (CID 143424762) is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(N2C=CCCc3ccc(OC(CCCl)CCCl)cc32)cc1O[C@H](C)c1ccccc1Cl.

What is the InChIKey of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?

The InChIKey is OBMJXJWYXXWRLA-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30Cl3NO4S/c1-19(23-8-3-4-9-24(23)32)36-26-18-27(38-28(26)29(34)35-2)33-16-6-5-7-20-10-11-22(17-25(20)33)37-21(12-14-30)13-15-31/h3-4,6,8-11,16-19,21H,5,7,12-15H2,1-2H3/t19-/m1/s1.

What are the key properties of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate?

methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate has a molecular weight of 594.99 g/mol, XLogP of 8.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 143424762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).