5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C23H29ClO4S — CID 74375988

IUPAC5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCc1cccc(OCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C23H29ClO4S/c1-2-5-15-6-3-7-16(12-15)28-14-19-18(20(24)13-21(19)25)9-4-8-17-10-11-22(29-17)23(26)27/h3,6-7,10-12,18-21,25H,2,4-5,8-9,13-14H2,1H3,(H,26,27)
InChIKeySGWAUGHAWGBIPV-UHFFFAOYSA-N
MW437.00 g/mol
LogP5.40
Rot. Bonds10

About 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 74375988) has the molecular formula C23H29ClO4S and a molecular weight of 437.00 g/mol. Its IUPAC name is 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID74375988
Molecular FormulaC23H29ClO4S
Molecular Weight437.00 g/mol
Exact Mass436.15
IUPAC Name5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCc1cccc(OCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C23H29ClO4S/c1-2-5-15-6-3-7-16(12-15)28-14-19-18(20(24)13-21(19)25)9-4-8-17-10-11-22(29-17)23(26)27/h3,6-7,10-12,18-21,25H,2,4-5,8-9,13-14H2,1H3,(H,26,27)
InChIKeySGWAUGHAWGBIPV-UHFFFAOYSA-N
XLogP5.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.00
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 74375988) is 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is CCCc1cccc(OCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is SGWAUGHAWGBIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO4S/c1-2-5-15-6-3-7-16(12-15)28-14-19-18(20(24)13-21(19)25)9-4-8-17-10-11-22(29-17)23(26)27/h3,6-7,10-12,18-21,25H,2,4-5,8-9,13-14H2,1H3,(H,26,27).
What are the key properties of 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 437.00 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74375988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).