methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

C31H36N4O7S2 — CID 177123750

About methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (PubChem CID 177123750) has the molecular formula C31H36N4O7S2 and a molecular weight of 640.78 g/mol. Its IUPAC name is methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
• PubChem CID: 177123750
• Molecular Formula: C31H36N4O7S2
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.20
• IUPAC Name: methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
• SMILES: CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c1C#N
• InChI: InChI=1S/C31H36N4O7S2/c1-5-41-26(36)18-42-27-25(17-32)28(43-29(27)30(37)40-4)21-9-7-11-23(15-21)34-24-12-13-35(31(2,3)16-24)44(38,39)19-20-8-6-10-22(33)14-20/h6-11,14-15,24,34H,5,12-13,16,18-19,33H2,1-4H3
• InChIKey: QMJMXOYWLOTDFC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 161.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (CID 177123750) is methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c1C#N.

What is the InChIKey of methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

The InChIKey is QMJMXOYWLOTDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7S2/c1-5-41-26(36)18-42-27-25(17-32)28(43-29(27)30(37)40-4)21-9-7-11-23(15-21)34-24-12-13-35(31(2,3)16-24)44(38,39)19-20-8-6-10-22(33)14-20/h6-11,14-15,24,34H,5,12-13,16,18-19,33H2,1-4H3.

What are the key properties of methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate has a molecular weight of 640.78 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-cyano-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 177123750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).