[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C30H34Cl3NO3S — CID 126709703

IUPAC[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCN(C)Cc1ccc(OC(=O)c2ccc(CCC[C@@H]3[C@@H](CCc4cc(Cl)cc(Cl)c4)[C@H](O)C[C@H]3Cl)s2)cc1
InChIInChI=1S/C30H34Cl3NO3S/c1-34(2)18-19-6-9-23(10-7-19)37-30(36)29-13-11-24(38-29)4-3-5-25-26(28(35)17-27(25)33)12-8-20-14-21(31)16-22(32)15-20/h6-7,9-11,13-16,25-28,35H,3-5,8,12,17-18H2,1-2H3/t25-,26-,27-,28-/m1/s1
InChIKeyIZKIICNORMCRNV-BIYDSLDMSA-N
MW595.03 g/mol
LogP7.90
Rot. Bonds11

About [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 126709703) has the molecular formula C30H34Cl3NO3S and a molecular weight of 595.03 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID126709703
Molecular FormulaC30H34Cl3NO3S
Molecular Weight595.03 g/mol
Exact Mass593.13
IUPAC Name[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCN(C)Cc1ccc(OC(=O)c2ccc(CCC[C@@H]3[C@@H](CCc4cc(Cl)cc(Cl)c4)[C@H](O)C[C@H]3Cl)s2)cc1
InChIInChI=1S/C30H34Cl3NO3S/c1-34(2)18-19-6-9-23(10-7-19)37-30(36)29-13-11-24(38-29)4-3-5-25-26(28(35)17-27(25)33)12-8-20-14-21(31)16-22(32)15-20/h6-7,9-11,13-16,25-28,35H,3-5,8,12,17-18H2,1-2H3/t25-,26-,27-,28-/m1/s1
InChIKeyIZKIICNORMCRNV-BIYDSLDMSA-N
XLogP7.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 126709703) is [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CN(C)Cc1ccc(OC(=O)c2ccc(CCC[C@@H]3[C@@H](CCc4cc(Cl)cc(Cl)c4)[C@H](O)C[C@H]3Cl)s2)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is IZKIICNORMCRNV-BIYDSLDMSA-N. The full InChI is InChI=1S/C30H34Cl3NO3S/c1-34(2)18-19-6-9-23(10-7-19)37-30(36)29-13-11-24(38-29)4-3-5-25-26(28(35)17-27(25)33)12-8-20-14-21(31)16-22(32)15-20/h6-7,9-11,13-16,25-28,35H,3-5,8,12,17-18H2,1-2H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 595.03 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 126709703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).