1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid

C13H18N2O3S — CID 106005444

IUPAC1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCCc1ccc(CNC(=O)NC2(C(=O)O)CCC2)s1
InChIInChI=1S/C13H18N2O3S/c1-2-9-4-5-10(19-9)8-14-12(18)15-13(11(16)17)6-3-7-13/h4-5H,2-3,6-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyVOVIVVQKIKSAET-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.12
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid

1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 106005444) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID106005444
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCCc1ccc(CNC(=O)NC2(C(=O)O)CCC2)s1
InChIInChI=1S/C13H18N2O3S/c1-2-9-4-5-10(19-9)8-14-12(18)15-13(11(16)17)6-3-7-13/h4-5H,2-3,6-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyVOVIVVQKIKSAET-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 29051217
1-(thiophen-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163003
1-amino-N-[(5-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 103809198
N-[(5-ethylthiophen-2-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907354
N-[(5-ethylthiophen-2-yl)methyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 106011884
2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106005548
1-[(3-methylphenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162802
1-[(2-fluorophenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162721
1-ethyl-N-[(5-ethylthiophen-2-yl)methyl]cyclobutan-1-amine
CID 115673684
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)urea
CID 47216290
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106005432
2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid
CID 106005588

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid (CID 106005444) is 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid is CCc1ccc(CNC(=O)NC2(C(=O)O)CCC2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is VOVIVVQKIKSAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-9-4-5-10(19-9)8-14-12(18)15-13(11(16)17)6-3-7-13/h4-5H,2-3,6-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106005444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).