2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C14H19NO3S — CID 120974946

IUPAC2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(C)NC(=O)C2CCC2C(=O)O)c(C)s1
InChIInChI=1S/C14H19NO3S/c1-7-6-12(9(3)19-7)8(2)15-13(16)10-4-5-11(10)14(17)18/h6,8,10-11H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVRWKQJLDOPUONU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.65
Rot. Bonds4

About 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974946) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974946
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(C)NC(=O)C2CCC2C(=O)O)c(C)s1
InChIInChI=1S/C14H19NO3S/c1-7-6-12(9(3)19-7)8(2)15-13(16)10-4-5-11(10)14(17)18/h6,8,10-11H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVRWKQJLDOPUONU-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366725
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119719881
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
9-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985595
4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238560
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 43696659
(2R)-1-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922641
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 112728851
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
2-(cyclopropylmethylamino)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]acetamide
CID 60866013
2-[1-(4-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974742
cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11922211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974946) is 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1cc(C(C)NC(=O)C2CCC2C(=O)O)c(C)s1.
What is the InChIKey of 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is VRWKQJLDOPUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-7-6-12(9(3)19-7)8(2)15-13(16)10-4-5-11(10)14(17)18/h6,8,10-11H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).