[4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C32H36Cl3NO4S — CID 118531005

About [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

[4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118531005) has the molecular formula C32H36Cl3NO4S and a molecular weight of 637.07 g/mol. Its IUPAC name is [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 118531005
• Molecular Formula: C32H36Cl3NO4S
• Molecular Weight: 637.07 g/mol
• Exact Mass: 635.14
• IUPAC Name: [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: CCCN(C(C)=O)c1ccc(OC(=O)c2ccc(CCC[C@@H]3[C@@H](CCc4cc(Cl)cc(Cl)c4)[C@H](O)C[C@H]3Cl)s2)cc1
• InChI: InChI=1S/C32H36Cl3NO4S/c1-3-15-36(20(2)37)24-8-10-25(11-9-24)40-32(39)31-14-12-26(41-31)5-4-6-27-28(30(38)19-29(27)35)13-7-21-16-22(33)18-23(34)17-21/h8-12,14,16-18,27-30,38H,3-7,13,15,19H2,1-2H3/t27-,28-,29-,30-/m1/s1
• InChIKey: HMLSGIHKNADRAN-SKKKGAJSSA-N
• XLogP: 8.60
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.07
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118531005) is [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CCCN(C(C)=O)c1ccc(OC(=O)c2ccc(CCC[C@@H]3[C@@H](CCc4cc(Cl)cc(Cl)c4)[C@H](O)C[C@H]3Cl)s2)cc1.

What is the InChIKey of [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is HMLSGIHKNADRAN-SKKKGAJSSA-N. The full InChI is InChI=1S/C32H36Cl3NO4S/c1-3-15-36(20(2)37)24-8-10-25(11-9-24)40-32(39)31-14-12-26(41-31)5-4-6-27-28(30(38)19-29(27)35)13-7-21-16-22(33)18-23(34)17-21/h8-12,14,16-18,27-30,38H,3-7,13,15,19H2,1-2H3/t27-,28-,29-,30-/m1/s1.

What are the key properties of [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

[4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 637.07 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118531005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).