5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid

C13H17NO5S2 — CID 119185209

IUPAC5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCC(CS(C)(=O)=O)N(C(=O)c1ccc(C(=O)O)s1)C1CC1
InChIInChI=1S/C13H17NO5S2/c1-8(7-21(2,18)19)14(9-3-4-9)12(15)10-5-6-11(20-10)13(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyXYJSJJHKNXHFPK-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.48
Rot. Bonds6

About 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid

5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119185209) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID119185209
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCC(CS(C)(=O)=O)N(C(=O)c1ccc(C(=O)O)s1)C1CC1
InChIInChI=1S/C13H17NO5S2/c1-8(7-21(2,18)19)14(9-3-4-9)12(15)10-5-6-11(20-10)13(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyXYJSJJHKNXHFPK-UHFFFAOYSA-N
XLogP1.48
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119129619
5-[cyclopropyl(3-methylbutyl)carbamoyl]thiophene-2-carboxylic acid
CID 115281184
3-amino-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 119785652
N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 95333196
N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 154755226
cis-(1R,2S)-2-[cyclopropyl-[(2R)-1-methylsulfonylpropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125150837
N-cyclopropyl-2-(2-fluorophenyl)-N-[(2S)-1-methylsulfonylpropan-2-yl]acetamide
CID 96539492
N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119785653
N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)pyrrolidine-3-carboxamide
CID 119785662
(E)-N-cyclopropyl-2-methyl-N-(1-methylsulfonylpropan-2-yl)pent-2-enamide
CID 132969313
(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide
CID 96539457
5-[cyclopropyl(propyl)sulfamoyl]thiophene-2-carboxylic acid
CID 54907804

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid (CID 119185209) is 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid is CC(CS(C)(=O)=O)N(C(=O)c1ccc(C(=O)O)s1)C1CC1.
What is the InChIKey of 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is XYJSJJHKNXHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-8(7-21(2,18)19)14(9-3-4-9)12(15)10-5-6-11(20-10)13(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid?
5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(1-methylsulfonylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119185209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).