2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate

C26H29ClFNO3S — CID 58358407

IUPAC2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCC[C@H]2CC(F)C(Cl)[C@@H]2CCc2ccc3cnccc3c2)s1
InChIInChI=1S/C26H29ClFNO3S/c27-25-22(8-5-17-4-6-20-16-29-11-10-18(20)14-17)19(15-23(25)28)2-1-3-21-7-9-24(33-21)26(31)32-13-12-30/h4,6-7,9-11,14,16,19,22-23,25,30H,1-3,5,8,12-13,15H2/t19-,22+,23?,25?/m0/s1
InChIKeyXMTLIMKBDLHTFU-XZWKLXABSA-N
MW490.04 g/mol
LogP5.98
Rot. Bonds10

About 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58358407) has the molecular formula C26H29ClFNO3S and a molecular weight of 490.04 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58358407
Molecular FormulaC26H29ClFNO3S
Molecular Weight490.04 g/mol
Exact Mass489.15
IUPAC Name2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESO=C(OCCO)c1ccc(CCC[C@H]2CC(F)C(Cl)[C@@H]2CCc2ccc3cnccc3c2)s1
InChIInChI=1S/C26H29ClFNO3S/c27-25-22(8-5-17-4-6-20-16-29-11-10-18(20)14-17)19(15-23(25)28)2-1-3-21-7-9-24(33-21)26(31)32-13-12-30/h4,6-7,9-11,14,16,19,22-23,25,30H,1-3,5,8,12-13,15H2/t19-,22+,23?,25?/m0/s1
InChIKeyXMTLIMKBDLHTFU-XZWKLXABSA-N
XLogP5.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]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-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58358407) is 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate is O=C(OCCO)c1ccc(CCC[C@H]2CC(F)C(Cl)[C@@H]2CCc2ccc3cnccc3c2)s1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is XMTLIMKBDLHTFU-XZWKLXABSA-N. The full InChI is InChI=1S/C26H29ClFNO3S/c27-25-22(8-5-17-4-6-20-16-29-11-10-18(20)14-17)19(15-23(25)28)2-1-3-21-7-9-24(33-21)26(31)32-13-12-30/h4,6-7,9-11,14,16,19,22-23,25,30H,1-3,5,8,12-13,15H2/t19-,22+,23?,25?/m0/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 490.04 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[(1S,2R)-3-chloro-4-fluoro-2-(2-isoquinolin-6-ylethyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58358407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).