4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid

C18H20ClNO2S — CID 120509769

IUPAC4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C18H20ClNO2S/c19-16-4-2-1-3-15(16)17-10-9-14(23-17)11-20-13-7-5-12(6-8-13)18(21)22/h1-4,9-10,12-13,20H,5-8,11H2,(H,21,22)
InChIKeyDMFPMOPFJLLATJ-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.80
Rot. Bonds5

About 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509769) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509769
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C18H20ClNO2S/c19-16-4-2-1-3-15(16)17-10-9-14(23-17)11-20-13-7-5-12(6-8-13)18(21)22/h1-4,9-10,12-13,20H,5-8,11H2,(H,21,22)
InChIKeyDMFPMOPFJLLATJ-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
2-[5-(2-chlorophenyl)thiophen-2-yl]acetic acid
CID 84756419
(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 94871351
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
2-(bromomethyl)-5-(2-chlorophenyl)thiophene
CID 67396627
N-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methyl]cyclopropanamine
CID 43275244
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962948
N-[(5-phenylthiophen-2-yl)methyl]cyclohexanamine
CID 43222651
N-[[5-(5,6,7,8-tetrahydronaphthalen-1-yl)thiophen-2-yl]methyl]cyclopropanamine
CID 43287136
4-[2-(2,3-dichlorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030535

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 120509769) is 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2ccc(-c3ccccc3Cl)s2)CC1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DMFPMOPFJLLATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c19-16-4-2-1-3-15(16)17-10-9-14(23-17)11-20-13-7-5-12(6-8-13)18(21)22/h1-4,9-10,12-13,20H,5-8,11H2,(H,21,22).
What are the key properties of 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 349.88 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).