1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid

C35H38O3S2 — CID 159051586

IUPAC1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)[C@@H]1CC[C@@H](Cc2cc(-c3ccccc3)cs2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2cc(-c3ccccc3)cs2)C1
InChIInChI=1S/C18H20OS.C17H18O2S/c1-13(19)16-8-7-14(9-16)10-18-11-17(12-20-18)15-5-3-2-4-6-15;18-17(19)14-7-6-12(8-14)9-16-10-15(11-20-16)13-4-2-1-3-5-13/h2-6,11-12,14,16H,7-10H2,1H3;1-5,10-12,14H,6-9H2,(H,18,19)/t14-,16-;12-,14-/m11/s1
InChIKeyJXIHJIPLJYGGHG-CLEQJIRSSA-N
MW570.82 g/mol
LogP9.42
Rot. Bonds8

About 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid

1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 159051586) has the molecular formula C35H38O3S2 and a molecular weight of 570.82 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID159051586
Molecular FormulaC35H38O3S2
Molecular Weight570.82 g/mol
Exact Mass570.23
IUPAC Name1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)[C@@H]1CC[C@@H](Cc2cc(-c3ccccc3)cs2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2cc(-c3ccccc3)cs2)C1
InChIInChI=1S/C18H20OS.C17H18O2S/c1-13(19)16-8-7-14(9-16)10-18-11-17(12-20-18)15-5-3-2-4-6-15;18-17(19)14-7-6-12(8-14)9-16-10-15(11-20-16)13-4-2-1-3-5-13/h2-6,11-12,14,16H,7-10H2,1H3;1-5,10-12,14H,6-9H2,(H,18,19)/t14-,16-;12-,14-/m11/s1
InChIKeyJXIHJIPLJYGGHG-CLEQJIRSSA-N
XLogP9.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid 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

1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
1-[(1R,3R)-3-[[2-(5-chlorothiophen-2-yl)phenyl]methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[[2-(5-chlorothiophen-2-yl)phenyl]methyl]cyclopentane-1-carboxylic acid
CID 157495252
(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038662
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
3-methyl-N-[(4-phenylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 114543900
cis-(1R,3S)-3-phenacylcyclopentane-1-carboxylic acid
CID 24722332
2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81020480
3-(3-acetylcyclopentyl)-2,2-dimethyl-1-phenylpropan-1-one
CID 166695419
(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045463
2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 81021307
3-(anilinomethyl)cyclopentane-1-carboxylic acid
CID 105474187
1-(4-phenylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 45341237

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 159051586) is 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid is CC(=O)[C@@H]1CC[C@@H](Cc2cc(-c3ccccc3)cs2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2cc(-c3ccccc3)cs2)C1.
What is the InChIKey of 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JXIHJIPLJYGGHG-CLEQJIRSSA-N. The full InChI is InChI=1S/C18H20OS.C17H18O2S/c1-13(19)16-8-7-14(9-16)10-18-11-17(12-20-18)15-5-3-2-4-6-15;18-17(19)14-7-6-12(8-14)9-16-10-15(11-20-16)13-4-2-1-3-5-13/h2-6,11-12,14,16H,7-10H2,1H3;1-5,10-12,14H,6-9H2,(H,18,19)/t14-,16-;12-,14-/m11/s1.
What are the key properties of 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid?
1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 570.82 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(4-phenylthiophen-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 159051586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).