3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H15NO5S — CID 52996805

IUPAC3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H15NO5S/c1-13(2)7(8(13)11(16)17)10(15)14-6-4-5-20-9(6)12(18)19-3/h4-5,7-8H,1-3H3,(H,14,15)(H,16,17)
InChIKeyJTQKHWHYMQKABD-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.83
Rot. Bonds4

About 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 52996805) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID52996805
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H15NO5S/c1-13(2)7(8(13)11(16)17)10(15)14-6-4-5-20-9(6)12(18)19-3/h4-5,7-8H,1-3H3,(H,14,15)(H,16,17)
InChIKeyJTQKHWHYMQKABD-UHFFFAOYSA-N
XLogP1.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]thiophene-2-carboxylate
CID 93038584
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379076
3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762402
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905674
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834804
methyl 3-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 52996805) is 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)c1sccc1NC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JTQKHWHYMQKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2)7(8(13)11(16)17)10(15)14-6-4-5-20-9(6)12(18)19-3/h4-5,7-8H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52996805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).