1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C26H34Cl3NO3S — CID 118514995

About 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118514995) has the molecular formula C26H34Cl3NO3S and a molecular weight of 546.99 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 118514995
• Molecular Formula: C26H34Cl3NO3S
• Molecular Weight: 546.99 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: CC(CN(C)C)OC(=O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)cc(Cl)c2)s1
• InChI: InChI=1S/C26H34Cl3NO3S/c1-16(15-30(2)3)33-26(32)25-10-8-20(34-25)5-4-6-21-22(24(31)14-23(21)29)9-7-17-11-18(27)13-19(28)12-17/h8,10-13,16,21-24,31H,4-7,9,14-15H2,1-3H3
• InChIKey: YWLLUMICUBMICU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118514995) is 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CC(CN(C)C)OC(=O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)cc(Cl)c2)s1.

What is the InChIKey of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is YWLLUMICUBMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3NO3S/c1-16(15-30(2)3)33-26(32)25-10-8-20(34-25)5-4-6-21-22(24(31)14-23(21)29)9-7-17-11-18(27)13-19(28)12-17/h8,10-13,16,21-24,31H,4-7,9,14-15H2,1-3H3.

What are the key properties of 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 546.99 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118514995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).