methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate

C23H34NO6PS — CID 88963241

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate (PubChem CID 88963241) has the molecular formula C23H34NO6PS and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate
• PubChem CID: 88963241
• Molecular Formula: C23H34NO6PS
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.18
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate
• SMILES: CCOP(C)(=O)C1(OC)CCC(N(C=O)c2cc(C#CC(C)(C)C)sc2C(=O)OC)CC1
• InChI: InChI=1S/C23H34NO6PS/c1-8-30-31(7,27)23(29-6)13-9-17(10-14-23)24(16-25)19-15-18(11-12-22(2,3)4)32-20(19)21(26)28-5/h15-17H,8-10,13-14H2,1-7H3
• InChIKey: RJUUQXBLKHOAKX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate (CID 88963241) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate is CCOP(C)(=O)C1(OC)CCC(N(C=O)c2cc(C#CC(C)(C)C)sc2C(=O)OC)CC1.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate?

The InChIKey is RJUUQXBLKHOAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO6PS/c1-8-30-31(7,27)23(29-6)13-9-17(10-14-23)24(16-25)19-15-18(11-12-22(2,3)4)32-20(19)21(26)28-5/h15-17H,8-10,13-14H2,1-7H3.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate is sourced from PubChem (CID 88963241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).