3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid

C9H11NO5S2 — CID 43358015

IUPAC3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C9H11NO5S2/c1-17(14,15)5-3-7(11)10-6-2-4-16-8(6)9(12)13/h2,4H,3,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyQRSJLKFWESENHU-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.82
Rot. Bonds5

About 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid

3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid (PubChem CID 43358015) has the molecular formula C9H11NO5S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
PubChem CID43358015
Molecular FormulaC9H11NO5S2
Molecular Weight277.32 g/mol
Exact Mass277.01
IUPAC Name3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C9H11NO5S2/c1-17(14,15)5-3-7(11)10-6-2-4-16-8(6)9(12)13/h2,4H,3,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyQRSJLKFWESENHU-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
CID 25116550
Methyl 3-[(cyclopropylcarbonyl)amino]-2-thiophenecarboxylate
CID 2808367
Methyl 3-[2-(phenylsulfanyl)acetamido]thiophene-2-carboxylate
CID 2970705
3-(3,3-Dimethyl-2-oxo-1-azetanyl)-2-thiophenecarboxylic acid
CID 3815065
3-Methanesulfonamidothiophene-2-carboxylic acid
CID 16773945
3-Acetamidothiophene-2-carboxylic acid
CID 2807579
2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester
CID 5885161
3-(3,3-Diethylthioureido)thiophene-2-carboxylic Acid
CID 45266957
3-(Carboxyformamido)thiophene-2-carboxylic acid
CID 44359299
Methyl 3-acetamidothiophene-2-carboxylate
CID 729216
3-(tert-Butoxycarbonylamino)thiophene-2-carboxylic Acid
CID 2756772
3-(3-ethylpent-1-yn-3-ylamino)thiophene-2-carboxylic Acid
CID 2740122

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid (CID 43358015) is 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid is CS(=O)(=O)CCC(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
The InChIKey is QRSJLKFWESENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S2/c1-17(14,15)5-3-7(11)10-6-2-4-16-8(6)9(12)13/h2,4H,3,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid?
3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 43358015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).