methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate

C23H30INO5S — CID 126699749

About methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate

methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate (PubChem CID 126699749) has the molecular formula C23H30INO5S and a molecular weight of 559.47 g/mol. Its IUPAC name is methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate
• PubChem CID: 126699749
• Molecular Formula: C23H30INO5S
• Molecular Weight: 559.47 g/mol
• Exact Mass: 559.09
• IUPAC Name: methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(I)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OC[C@H](C)O2
• InChI: InChI=1S/C23H30INO5S/c1-14-4-6-16(7-5-14)21(26)25(18-12-19(24)31-20(18)22(27)28-3)17-8-10-23(11-9-17)29-13-15(2)30-23/h4,12,15-17H,5-11,13H2,1-3H3/t15-,16-,17?,23?/m0/s1
• InChIKey: MTMBGYNJKMOTPM-RVSBLVPGSA-N
• XLogP: 5.29
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate (CID 126699749) is methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate is COC(=O)c1sc(I)cc1N(C(=O)[C@H]1CC=C(C)CC1)C1CCC2(CC1)OC[C@H](C)O2.

What is the InChIKey of methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate?

The InChIKey is MTMBGYNJKMOTPM-RVSBLVPGSA-N. The full InChI is InChI=1S/C23H30INO5S/c1-14-4-6-16(7-5-14)21(26)25(18-12-19(24)31-20(18)22(27)28-3)17-8-10-23(11-9-17)29-13-15(2)30-23/h4,12,15-17H,5-11,13H2,1-3H3/t15-,16-,17?,23?/m0/s1.

What are the key properties of methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate?

methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate has a molecular weight of 559.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 126699749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).