cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C14H18ClNO3S — CID 106032549

IUPACcis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C14H18ClNO3S/c15-12-6-5-9(20-12)7-8-16-13(17)10-3-1-2-4-11(10)14(18)19/h5-6,10-11H,1-4,7-8H2,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyIZWISIJRPXFKAX-MNOVXSKESA-N
MW315.82 g/mol
LogP2.95
Rot. Bonds5

About cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 106032549) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID106032549
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namecis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C14H18ClNO3S/c15-12-6-5-9(20-12)7-8-16-13(17)10-3-1-2-4-11(10)14(18)19/h5-6,10-11H,1-4,7-8H2,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyIZWISIJRPXFKAX-MNOVXSKESA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119296186
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039971
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-3-carboxamide
CID 106047918
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103809468
2-[2-(furan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54867947
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 104931777

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 106032549) is cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccc(Cl)s1.
What is the InChIKey of cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IZWISIJRPXFKAX-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18ClNO3S/c15-12-6-5-9(20-12)7-8-16-13(17)10-3-1-2-4-11(10)14(18)19/h5-6,10-11H,1-4,7-8H2,(H,16,17)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.82 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106032549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).