5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C23H33ClO3S — CID 58319515

IUPAC5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C(=O)O)s3)CC[C@H]2Cl)CCC1
InChIInChI=1S/C23H33ClO3S/c1-2-23(14-5-15-23)21(25)9-4-8-18-16(10-12-19(18)24)6-3-7-17-11-13-20(28-17)22(26)27/h4,8,11,13,16,18-19,21,25H,2-3,5-7,9-10,12,14-15H2,1H3,(H,26,27)/b8-4+/t16-,18?,19+,21?/m0/s1
InChIKeyGRPZFYSAUUVSHT-OPWMNIGJSA-N
MW425.03 g/mol
LogP6.29
Rot. Bonds10

About 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 58319515) has the molecular formula C23H33ClO3S and a molecular weight of 425.03 g/mol. Its IUPAC name is 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID58319515
Molecular FormulaC23H33ClO3S
Molecular Weight425.03 g/mol
Exact Mass424.18
IUPAC Name5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C(=O)O)s3)CC[C@H]2Cl)CCC1
InChIInChI=1S/C23H33ClO3S/c1-2-23(14-5-15-23)21(25)9-4-8-18-16(10-12-19(18)24)6-3-7-17-11-13-20(28-17)22(26)27/h4,8,11,13,16,18-19,21,25H,2-3,5-7,9-10,12,14-15H2,1H3,(H,26,27)/b8-4+/t16-,18?,19+,21?/m0/s1
InChIKeyGRPZFYSAUUVSHT-OPWMNIGJSA-N
XLogP6.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.03
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 58319515) is 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is CCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C(=O)O)s3)CC[C@H]2Cl)CCC1.
What is the InChIKey of 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GRPZFYSAUUVSHT-OPWMNIGJSA-N. The full InChI is InChI=1S/C23H33ClO3S/c1-2-23(14-5-15-23)21(25)9-4-8-18-16(10-12-19(18)24)6-3-7-17-11-13-20(28-17)22(26)27/h4,8,11,13,16,18-19,21,25H,2-3,5-7,9-10,12,14-15H2,1H3,(H,26,27)/b8-4+/t16-,18?,19+,21?/m0/s1.
What are the key properties of 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 425.03 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,3R)-3-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58319515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).