methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

C26H28Cl2N2O4S — CID 86690671

About methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 86690671) has the molecular formula C26H28Cl2N2O4S and a molecular weight of 535.49 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• PubChem CID: 86690671
• Molecular Formula: C26H28Cl2N2O4S
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.11
• IUPAC Name: methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CCCCN(C)C1=O
• InChI: InChI=1S/C26H28Cl2N2O4S/c1-26(2,3)12-11-17-15-21(22(35-17)25(33)34-5)30(20-8-6-7-13-29(4)24(20)32)23(31)18-10-9-16(27)14-19(18)28/h9-10,14-15,20H,6-8,13H2,1-5H3/t20-/m0/s1
• InChIKey: ZSHJVPOBVPOLJX-FQEVSTJZSA-N
• XLogP: 5.90
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 86690671) is methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CCCCN(C)C1=O.

What is the InChIKey of methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The InChIKey is ZSHJVPOBVPOLJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S/c1-26(2,3)12-11-17-15-21(22(35-17)25(33)34-5)30(20-8-6-7-13-29(4)24(20)32)23(31)18-10-9-16(27)14-19(18)28/h9-10,14-15,20H,6-8,13H2,1-5H3/t20-/m0/s1.

What are the key properties of methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 535.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2,4-dichlorobenzoyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 86690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).