[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C26H34Cl2O6S — CID 123541303

IUPAC[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCc1cc(Cl)cc(CCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)OCC(O)(CO)CO)s2)c1
InChIInChI=1S/C26H34Cl2O6S/c1-16-9-17(11-18(27)10-16)5-7-21-20(22(28)12-23(21)31)4-2-3-19-6-8-24(35-19)25(32)34-15-26(33,13-29)14-30/h6,8-11,20-23,29-31,33H,2-5,7,12-15H2,1H3
InChIKeyYQAILASFQJXEHP-UHFFFAOYSA-N
MW545.53 g/mol
LogP4.14
Rot. Bonds12

About [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 123541303) has the molecular formula C26H34Cl2O6S and a molecular weight of 545.53 g/mol. Its IUPAC name is [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID123541303
Molecular FormulaC26H34Cl2O6S
Molecular Weight545.53 g/mol
Exact Mass544.15
IUPAC Name[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCc1cc(Cl)cc(CCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)OCC(O)(CO)CO)s2)c1
InChIInChI=1S/C26H34Cl2O6S/c1-16-9-17(11-18(27)10-16)5-7-21-20(22(28)12-23(21)31)4-2-3-19-6-8-24(35-19)25(32)34-15-26(33,13-29)14-30/h6,8-11,20-23,29-31,33H,2-5,7,12-15H2,1H3
InChIKeyYQAILASFQJXEHP-UHFFFAOYSA-N
XLogP4.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 123541303) is [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is Cc1cc(Cl)cc(CCC2C(O)CC(Cl)C2CCCc2ccc(C(=O)OCC(O)(CO)CO)s2)c1.
What is the InChIKey of [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is YQAILASFQJXEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2O6S/c1-16-9-17(11-18(27)10-16)5-7-21-20(22(28)12-23(21)31)4-2-3-19-6-8-24(35-19)25(32)34-15-26(33,13-29)14-30/h6,8-11,20-23,29-31,33H,2-5,7,12-15H2,1H3.
What are the key properties of [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 545.53 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 123541303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).