4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C13H18ClNO2S — CID 79532810

IUPAC4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClNO2S/c14-12-6-5-11(18-12)8-15-7-9-1-3-10(4-2-9)13(16)17/h5-6,9-10,15H,1-4,7-8H2,(H,16,17)
InChIKeyVGWNJVVXBCCKRF-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.38
Rot. Bonds5

About 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532810) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79532810
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClNO2S/c14-12-6-5-11(18-12)8-15-7-9-1-3-10(4-2-9)13(16)17/h5-6,9-10,15H,1-4,7-8H2,(H,16,17)
InChIKeyVGWNJVVXBCCKRF-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Amino-3-(5-chloro-2-thienyl)butyric acid
CID 125917
(3S)-4-amino-3-(5-chlorothiophen-2-yl)butanoic acid
CID 9815857
3-[(2-Chloro-6-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727746
3-[(4-Chloro-3-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 61652416
3-[(3-Chloro-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 81144510
2-[5-[[(3-Chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894736
3-[(2-Chloro-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 108292155
3-[(3-Chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 114452507
3-[(3-Chloro-2-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 114487404
3-[(4-Chloro-2-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 114841863
3-[(5-Chloro-2-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 114841864
2-Chloro-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid
CID 21325961

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79532810) is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VGWNJVVXBCCKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-12-6-5-11(18-12)8-15-7-9-1-3-10(4-2-9)13(16)17/h5-6,9-10,15H,1-4,7-8H2,(H,16,17).
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).