[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid

C27H35N3O8S2 — CID 86645826

About [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid

[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid (PubChem CID 86645826) has the molecular formula C27H35N3O8S2 and a molecular weight of 593.72 g/mol. Its IUPAC name is [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid.

Molecular Properties

• Compound Name: [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid
• PubChem CID: 86645826
• Molecular Formula: C27H35N3O8S2
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.19
• IUPAC Name: [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid
• SMILES: COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCOCC4)CC3)s2)cc1OC.CS(=O)(=O)O
• InChI: InChI=1S/C26H31N3O5S.CH4O3S/c1-31-23-5-3-19(16-24(23)32-2)20(17-27)15-22-4-6-25(35-22)29-9-7-21(8-10-29)34-26(30)18-28-11-13-33-14-12-28;1-5(2,3)4/h3-6,15-16,21H,7-14,18H2,1-2H3;1H3,(H,2,3,4)/b20-15+
• InChIKey: GTBPNOMJRDKJMS-QMGGKDRNSA-N
• XLogP: 3.18
• TPSA: 138.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid?

The IUPAC name of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid (CID 86645826) is [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid.

What is the SMILES notation for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid?

The canonical SMILES for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid is COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCOCC4)CC3)s2)cc1OC.CS(=O)(=O)O.

What is the InChIKey of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid?

The InChIKey is GTBPNOMJRDKJMS-QMGGKDRNSA-N. The full InChI is InChI=1S/C26H31N3O5S.CH4O3S/c1-31-23-5-3-19(16-24(23)32-2)20(17-27)15-22-4-6-25(35-22)29-9-7-21(8-10-29)34-26(30)18-28-11-13-33-14-12-28;1-5(2,3)4/h3-6,15-16,21H,7-14,18H2,1-2H3;1H3,(H,2,3,4)/b20-15+;.

What are the key properties of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid?

[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid has a molecular weight of 593.72 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid is sourced from PubChem (CID 86645826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).