methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate

C26H39NO4S — CID 143324505

About methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate

methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate (PubChem CID 143324505) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate
• PubChem CID: 143324505
• Molecular Formula: C26H39NO4S
• Molecular Weight: 461.67 g/mol
• Exact Mass: 461.26
• IUPAC Name: methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C2=CCCCC2)cc1N(C(C)/C=C/C(C)O)C(O)C(C)/C=C/C(C)C
• InChI: InChI=1S/C26H39NO4S/c1-17(2)12-13-18(3)25(29)27(19(4)14-15-20(5)28)22-16-23(21-10-8-7-9-11-21)32-24(22)26(30)31-6/h10,12-20,25,28-29H,7-9,11H2,1-6H3/b13-12+,15-14+
• InChIKey: BARIBRLTOJHFKH-SQIWNDBBSA-N
• XLogP: 5.79
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate (CID 143324505) is methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C2=CCCCC2)cc1N(C(C)/C=C/C(C)O)C(O)C(C)/C=C/C(C)C.

What is the InChIKey of methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is BARIBRLTOJHFKH-SQIWNDBBSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-17(2)12-13-18(3)25(29)27(19(4)14-15-20(5)28)22-16-23(21-10-8-7-9-11-21)32-24(22)26(30)31-6/h10,12-20,25,28-29H,7-9,11H2,1-6H3/b13-12+,15-14+.

What are the key properties of methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate?

methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 461.67 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 143324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).