[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate

C29H38Cl3NO6S — CID 123748409

IUPAC[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(CO)(CO)N(CCO)C(C)=O)cc1-c1c(Cl)cc(Cl)cc1CCC1CCC(Cl)C1
InChIInChI=1S/C29H38Cl3NO6S/c1-3-4-25-23(27-20(12-22(31)13-24(27)32)7-5-19-6-8-21(30)11-19)14-26(40-25)28(38)39-17-29(15-35,16-36)33(9-10-34)18(2)37/h12-14,19,21,34-36H,3-11,15-17H2,1-2H3
InChIKeyVWJGIRMIXSIJGW-UHFFFAOYSA-N
MW635.05 g/mol
LogP5.74
Rot. Bonds14

About [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate

[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate (PubChem CID 123748409) has the molecular formula C29H38Cl3NO6S and a molecular weight of 635.05 g/mol. Its IUPAC name is [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate
PubChem CID123748409
Molecular FormulaC29H38Cl3NO6S
Molecular Weight635.05 g/mol
Exact Mass633.15
IUPAC Name[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(CO)(CO)N(CCO)C(C)=O)cc1-c1c(Cl)cc(Cl)cc1CCC1CCC(Cl)C1
InChIInChI=1S/C29H38Cl3NO6S/c1-3-4-25-23(27-20(12-22(31)13-24(27)32)7-5-19-6-8-21(30)11-19)14-26(40-25)28(38)39-17-29(15-35,16-36)33(9-10-34)18(2)37/h12-14,19,21,34-36H,3-11,15-17H2,1-2H3
InChIKeyVWJGIRMIXSIJGW-UHFFFAOYSA-N
XLogP5.74
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.05
LogP ≤ 55.74
H-Bond Donors ≤ 53
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-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate?
The IUPAC name of [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate (CID 123748409) is [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate?
The canonical SMILES for [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate is CCCc1sc(C(=O)OCC(CO)(CO)N(CCO)C(C)=O)cc1-c1c(Cl)cc(Cl)cc1CCC1CCC(Cl)C1.
What is the InChIKey of [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate?
The InChIKey is VWJGIRMIXSIJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl3NO6S/c1-3-4-25-23(27-20(12-22(31)13-24(27)32)7-5-19-6-8-21(30)11-19)14-26(40-25)28(38)39-17-29(15-35,16-36)33(9-10-34)18(2)37/h12-14,19,21,34-36H,3-11,15-17H2,1-2H3.
What are the key properties of [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate?
[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate has a molecular weight of 635.05 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate is sourced from PubChem (CID 123748409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).