3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid

C10H11NO4S2 — CID 103255034

IUPAC3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H11NO4S2/c12-10(13)9-7(1-3-16-9)5-11-8-2-4-17(14,15)6-8/h1-4,8,11H,5-6H2,(H,12,13)
InChIKeyINIUDIWCNAAWKL-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.85
Rot. Bonds4

About 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid

3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103255034) has the molecular formula C10H11NO4S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103255034
Molecular FormulaC10H11NO4S2
Molecular Weight273.33 g/mol
Exact Mass273.01
IUPAC Name3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H11NO4S2/c12-10(13)9-7(1-3-16-9)5-11-8-2-4-17(14,15)6-8/h1-4,8,11H,5-6H2,(H,12,13)
InChIKeyINIUDIWCNAAWKL-UHFFFAOYSA-N
XLogP0.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 69374230
3-((Dimethylamino)methyl)thiophene-2-carboxylic acid hydrochloride
CID 71755880
3-(Aminomethyl)thiophene-2-carboxylic acid hydrochloride
CID 132372505
3-(Aminomethyl)thiophene-2-carboxylic acid
CID 20542808
3-((Dimethylamino)methyl)thiophene-2-carboxylic acid
CID 63639375
3-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246666
3-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640935
3-[(2,2,2-Trifluoroethylamino)methyl]thiophene-2-carboxylic acid
CID 103235315
3-[[1-(2-Fluorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103244026
3-[(3,3,3-Trifluoropropylamino)methyl]thiophene-2-carboxylic acid
CID 103250341
3-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257118
3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257439

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid (CID 103255034) is 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is INIUDIWCNAAWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S2/c12-10(13)9-7(1-3-16-9)5-11-8-2-4-17(14,15)6-8/h1-4,8,11H,5-6H2,(H,12,13).
What are the key properties of 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103255034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).