5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid

C28H34ClN3O5S2 — CID 167471646

About 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid

5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid (PubChem CID 167471646) has the molecular formula C28H34ClN3O5S2 and a molecular weight of 592.18 g/mol. Its IUPAC name is 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid.

Molecular Properties

• Compound Name: 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid
• PubChem CID: 167471646
• Molecular Formula: C28H34ClN3O5S2
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.16
• IUPAC Name: 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid
• SMILES: CCOc1c(C(=O)O)sc(-c2cccc(N[C@H]3CCN(SCc4cccc(N)c4)C(C)(C)C3)c2)c1Cl.O=CO
• InChI: InChI=1S/C27H32ClN3O3S2.CH2O2/c1-4-34-23-22(28)24(36-25(23)26(32)33)18-8-6-10-20(14-18)30-21-11-12-31(27(2,3)15-21)35-16-17-7-5-9-19(29)13-17;2-1-3/h5-10,13-14,21,30H,4,11-12,15-16,29H2,1-3H3,(H,32,33);1H,(H,2,3)/t21-;/m0./s1
• InChIKey: QCUYIFSXFSJESU-BOXHHOBZSA-N
• XLogP: 6.95
• TPSA: 125.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid?

The IUPAC name of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid (CID 167471646) is 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid.

What is the SMILES notation for 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid?

The canonical SMILES for 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid is CCOc1c(C(=O)O)sc(-c2cccc(N[C@H]3CCN(SCc4cccc(N)c4)C(C)(C)C3)c2)c1Cl.O=CO.

What is the InChIKey of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid?

The InChIKey is QCUYIFSXFSJESU-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H32ClN3O3S2.CH2O2/c1-4-34-23-22(28)24(36-25(23)26(32)33)18-8-6-10-20(14-18)30-21-11-12-31(27(2,3)15-21)35-16-17-7-5-9-19(29)13-17;2-1-3/h5-10,13-14,21,30H,4,11-12,15-16,29H2,1-3H3,(H,32,33);1H,(H,2,3)/t21-;/m0./s1.

What are the key properties of 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid?

5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid has a molecular weight of 592.18 g/mol, XLogP of 6.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(4S)-1-[(3-aminophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-4-chloro-3-ethoxythiophene-2-carboxylic acid;formic acid is sourced from PubChem (CID 167471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).