2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C22H26Cl3NO4S — CID 122459654

IUPAC2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCCC2C(Cl)CC(O)[C@@H]2CCc2cc(Cl)nc(Cl)c2)s1
InChIInChI=1S/C22H26Cl3NO4S/c23-17-12-18(28)16(6-4-13-10-20(24)26-21(25)11-13)15(17)3-1-2-14-5-7-19(31-14)22(29)30-9-8-27/h5,7,10-11,15-18,27-28H,1-4,6,8-9,12H2/t15?,16-,17?,18?/m1/s1
InChIKeyWLGUHPPYXGUPQG-JYJOREJMSA-N
MW506.88 g/mol
LogP5.16
Rot. Bonds10

About 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 122459654) has the molecular formula C22H26Cl3NO4S and a molecular weight of 506.88 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID122459654
Molecular FormulaC22H26Cl3NO4S
Molecular Weight506.88 g/mol
Exact Mass505.06
IUPAC Name2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCCC2C(Cl)CC(O)[C@@H]2CCc2cc(Cl)nc(Cl)c2)s1
InChIInChI=1S/C22H26Cl3NO4S/c23-17-12-18(28)16(6-4-13-10-20(24)26-21(25)11-13)15(17)3-1-2-14-5-7-19(31-14)22(29)30-9-8-27/h5,7,10-11,15-18,27-28H,1-4,6,8-9,12H2/t15?,16-,17?,18?/m1/s1
InChIKeyWLGUHPPYXGUPQG-JYJOREJMSA-N
XLogP5.16
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-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 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 122459654) is 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is O=C(OCCO)c1ccc(CCCC2C(Cl)CC(O)[C@@H]2CCc2cc(Cl)nc(Cl)c2)s1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is WLGUHPPYXGUPQG-JYJOREJMSA-N. The full InChI is InChI=1S/C22H26Cl3NO4S/c23-17-12-18(28)16(6-4-13-10-20(24)26-21(25)11-13)15(17)3-1-2-14-5-7-19(31-14)22(29)30-9-8-27/h5,7,10-11,15-18,27-28H,1-4,6,8-9,12H2/t15?,16-,17?,18?/m1/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 506.88 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 122459654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).