2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate

C28H39Cl2NO2S — CID 155062996

IUPAC2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc(CCC[C@H]2C(C)CCC2CCc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C28H39Cl2NO2S/c1-4-31(5-2)15-16-33-28(32)27-14-13-25(34-27)7-6-8-26-20(3)9-11-22(26)12-10-21-17-23(29)19-24(30)18-21/h13-14,17-20,22,26H,4-12,15-16H2,1-3H3/t20?,22?,26-/m0/s1
InChIKeyZHNGFFFPRQYTRK-UXNJHFGPSA-N
MW524.60 g/mol
LogP8.17
Rot. Bonds13

About 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate

2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 155062996) has the molecular formula C28H39Cl2NO2S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID155062996
Molecular FormulaC28H39Cl2NO2S
Molecular Weight524.60 g/mol
Exact Mass523.21
IUPAC Name2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc(CCC[C@H]2C(C)CCC2CCc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C28H39Cl2NO2S/c1-4-31(5-2)15-16-33-28(32)27-14-13-25(34-27)7-6-8-26-20(3)9-11-22(26)12-10-21-17-23(29)19-24(30)18-21/h13-14,17-20,22,26H,4-12,15-16H2,1-3H3/t20?,22?,26-/m0/s1
InChIKeyZHNGFFFPRQYTRK-UXNJHFGPSA-N
XLogP8.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 70992104
[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
(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 163603019
1-(dimethylamino)propan-2-yl 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118514995
[4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118514992
[4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118531005
[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
[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118531003
2-hydroxyethyl 5-[3-[(2R)-5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 122459654
methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 138485312
methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate
CID 58358453
5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate (CID 155062996) is 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate is CCN(CC)CCOC(=O)c1ccc(CCC[C@H]2C(C)CCC2CCc2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is ZHNGFFFPRQYTRK-UXNJHFGPSA-N. The full InChI is InChI=1S/C28H39Cl2NO2S/c1-4-31(5-2)15-16-33-28(32)27-14-13-25(34-27)7-6-8-26-20(3)9-11-22(26)12-10-21-17-23(29)19-24(30)18-21/h13-14,17-20,22,26H,4-12,15-16H2,1-3H3/t20?,22?,26-/m0/s1.
What are the key properties of 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate?
2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 155062996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).