3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C14H19ClN2O3S — CID 106039971

IUPAC3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)s1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H19ClN2O3S/c15-12-5-4-11(21-12)6-7-16-14(20)17-10-3-1-2-9(8-10)13(18)19/h4-5,9-10H,1-3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyCMEIZKOFKPEWCF-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 106039971) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID106039971
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1ccc(Cl)s1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H19ClN2O3S/c15-12-5-4-11(21-12)6-7-16-14(20)17-10-3-1-2-9(8-10)13(18)19/h4-5,9-10H,1-3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyCMEIZKOFKPEWCF-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114138901
cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106032549
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103809468
3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63825588
3-(2-pyridin-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63044448
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 114140580
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106105963
cis-(1R,3S)-3-(2-thiophen-3-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319451
3-(2-sulfamoylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043362
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-3-carboxamide
CID 106047918
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea
CID 138022588

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 106039971) is 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCc1ccc(Cl)s1)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CMEIZKOFKPEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-12-5-4-11(21-12)6-7-16-14(20)17-10-3-1-2-9(8-10)13(18)19/h4-5,9-10H,1-3,6-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 330.84 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106039971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).