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

C35H36Cl2O3S2 — CID 157495252

IUPAC1-[(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
SMILESCC(=O)[C@@H]1CC[C@@H](Cc2ccccc2-c2ccc(Cl)s2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2ccccc2-c2ccc(Cl)s2)C1
InChIInChI=1S/C18H19ClOS.C17H17ClO2S/c1-12(20)14-7-6-13(10-14)11-15-4-2-3-5-16(15)17-8-9-18(19)21-17;18-16-8-7-15(21-16)14-4-2-1-3-12(14)9-11-5-6-13(10-11)17(19)20/h2-5,8-9,13-14H,6-7,10-11H2,1H3;1-4,7-8,11,13H,5-6,9-10H2,(H,19,20)/t13-,14-;11-,13+/m10/s1
InChIKeyBXTGUBQDUFMMFS-GGBSUPRXSA-N
MW639.71 g/mol
LogP10.73
Rot. Bonds8

About 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

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 (PubChem CID 157495252) has the molecular formula C35H36Cl2O3S2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID157495252
Molecular FormulaC35H36Cl2O3S2
Molecular Weight639.71 g/mol
Exact Mass638.15
IUPAC Name1-[(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
SMILESCC(=O)[C@@H]1CC[C@@H](Cc2ccccc2-c2ccc(Cl)s2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2ccccc2-c2ccc(Cl)s2)C1
InChIInChI=1S/C18H19ClOS.C17H17ClO2S/c1-12(20)14-7-6-13(10-14)11-15-4-2-3-5-16(15)17-8-9-18(19)21-17;18-16-8-7-15(21-16)14-4-2-1-3-12(14)9-11-5-6-13(10-11)17(19)20/h2-5,8-9,13-14H,6-7,10-11H2,1H3;1-4,7-8,11,13H,5-6,9-10H2,(H,19,20)/t13-,14-;11-,13+/m10/s1
InChIKeyBXTGUBQDUFMMFS-GGBSUPRXSA-N
XLogP10.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@H]1CC[C@@H](Cc2ccccc2-c2ccc(Cl)s2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2ccccc2-c2ccc(Cl)s2)C1.
What is the InChIKey of 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?
The InChIKey is BXTGUBQDUFMMFS-GGBSUPRXSA-N. The full InChI is InChI=1S/C18H19ClOS.C17H17ClO2S/c1-12(20)14-7-6-13(10-14)11-15-4-2-3-5-16(15)17-8-9-18(19)21-17;18-16-8-7-15(21-16)14-4-2-1-3-12(14)9-11-5-6-13(10-11)17(19)20/h2-5,8-9,13-14H,6-7,10-11H2,1H3;1-4,7-8,11,13H,5-6,9-10H2,(H,19,20)/t13-,14-;11-,13+/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 639.71 g/mol, XLogP of 10.73, 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-[[2-(5-chlorothiophen-2-yl)phenyl]methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[[2-(5-chlorothiophen-2-yl)phenyl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 157495252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).