2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid

C29H34ClN3O5S2 — CID 167469855

About 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid

2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid (PubChem CID 167469855) has the molecular formula C29H34ClN3O5S2 and a molecular weight of 604.19 g/mol. Its IUPAC name is 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
• PubChem CID: 167469855
• Molecular Formula: C29H34ClN3O5S2
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.16
• IUPAC Name: 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
• SMILES: CC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCN(SCc4cccc(N)c4)CC3)c2)c(Cl)c1OCC(=O)O
• InChI: InChI=1S/C29H34ClN3O5S2/c1-29(2,3)38-28(36)27-25(37-16-23(34)35)24(30)26(40-27)19-7-5-9-22(15-19)32-21-10-12-33(13-11-21)39-17-18-6-4-8-20(31)14-18/h4-9,14-15,21,32H,10-13,16-17,31H2,1-3H3,(H,34,35)
• InChIKey: TZXKWYNKRWYMKG-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The IUPAC name of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid (CID 167469855) is 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The canonical SMILES for 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid is CC(C)(C)OC(=O)c1sc(-c2cccc(NC3CCN(SCc4cccc(N)c4)CC3)c2)c(Cl)c1OCC(=O)O.

What is the InChIKey of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The InChIKey is TZXKWYNKRWYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S2/c1-29(2,3)38-28(36)27-25(37-16-23(34)35)24(30)26(40-27)19-7-5-9-22(15-19)32-21-10-12-33(13-11-21)39-17-18-6-4-8-20(31)14-18/h4-9,14-15,21,32H,10-13,16-17,31H2,1-3H3,(H,34,35).

What are the key properties of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid has a molecular weight of 604.19 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[[1-[(3-aminophenyl)methylsulfanyl]piperidin-4-yl]amino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 167469855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).