methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C21H23Cl3O4S2 — CID 58358457

IUPACmethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CS(=O)c3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H23Cl3O4S2/c1-28-21(26)20-6-5-14(29-20)3-2-4-16-17(19(25)10-18(16)24)11-30(27)15-8-12(22)7-13(23)9-15/h5-9,16-19,25H,2-4,10-11H2,1H3/t16-,17-,18-,19-,30?/m1/s1
InChIKeyHBERAUDBQZCGIB-DPIVYKAXSA-N
MW509.90 g/mol
LogP5.58
Rot. Bonds8

About methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58358457) has the molecular formula C21H23Cl3O4S2 and a molecular weight of 509.90 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58358457
Molecular FormulaC21H23Cl3O4S2
Molecular Weight509.90 g/mol
Exact Mass508.01
IUPAC Namemethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CS(=O)c3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H23Cl3O4S2/c1-28-21(26)20-6-5-14(29-20)3-2-4-16-17(19(25)10-18(16)24)11-30(27)15-8-12(22)7-13(23)9-15/h5-9,16-19,25H,2-4,10-11H2,1H3/t16-,17-,18-,19-,30?/m1/s1
InChIKeyHBERAUDBQZCGIB-DPIVYKAXSA-N
XLogP5.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 58358457) is methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](CS(=O)c3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is HBERAUDBQZCGIB-DPIVYKAXSA-N. The full InChI is InChI=1S/C21H23Cl3O4S2/c1-28-21(26)20-6-5-14(29-20)3-2-4-16-17(19(25)10-18(16)24)11-30(27)15-8-12(22)7-13(23)9-15/h5-9,16-19,25H,2-4,10-11H2,1H3/t16-,17-,18-,19-,30?/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 509.90 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).