methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate

C22H25Cl3O2S2 — CID 58358453

About methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58358453) has the molecular formula C22H25Cl3O2S2 and a molecular weight of 491.93 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 58358453
• Molecular Formula: C22H25Cl3O2S2
• Molecular Weight: 491.93 g/mol
• Exact Mass: 490.04
• IUPAC Name: methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(CCC[C@@H]2[C@@H](CSc3cc(Cl)cc(Cl)c3)[C@H](C)C[C@H]2Cl)s1
• InChI: InChI=1S/C22H25Cl3O2S2/c1-13-8-20(25)18(5-3-4-16-6-7-21(29-16)22(26)27-2)19(13)12-28-17-10-14(23)9-15(24)11-17/h6-7,9-11,13,18-20H,3-5,8,12H2,1-2H3/t13-,18-,19+,20-/m1/s1
• InChIKey: MKOYIUPFIYZKEI-NWTFUFRBSA-N
• XLogP: 7.84
• TPSA: 26.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate (CID 58358453) is methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](CSc3cc(Cl)cc(Cl)c3)[C@H](C)C[C@H]2Cl)s1.

What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is MKOYIUPFIYZKEI-NWTFUFRBSA-N. The full InChI is InChI=1S/C22H25Cl3O2S2/c1-13-8-20(25)18(5-3-4-16-6-7-21(29-16)22(26)27-2)19(13)12-28-17-10-14(23)9-15(24)11-17/h6-7,9-11,13,18-20H,3-5,8,12H2,1-2H3/t13-,18-,19+,20-/m1/s1.

What are the key properties of methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 491.93 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58358453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).