1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid

C10H13NO4S2 — CID 63166251

IUPAC1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NCc2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S2/c12-9(13)10(3-5-17(14,15)7-10)11-6-8-2-1-4-16-8/h1-2,4,11H,3,5-7H2,(H,12,13)
InChIKeyHYULFVQBUZESEZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.48
Rot. Bonds4

About 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid

1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid (PubChem CID 63166251) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
PubChem CID63166251
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NCc2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S2/c12-9(13)10(3-5-17(14,15)7-10)11-6-8-2-1-4-16-8/h1-2,4,11H,3,5-7H2,(H,12,13)
InChIKeyHYULFVQBUZESEZ-UHFFFAOYSA-N
XLogP0.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxamide
CID 63166290
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
8-(thiophen-2-ylmethylamino)spiro[4.5]decane-8-carboxylic acid
CID 114818394
4-(thiophen-2-ylmethylamino)thiane-4-carboxylic acid
CID 61319221
3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid
CID 63165985
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
CID 78991895
1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 54891229
3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64752302
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 65085265
1-(thiophen-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163003
[1-(thiophen-2-ylmethylamino)cyclopentyl]methanol
CID 61054389
[1-(thiophen-2-ylmethylamino)cyclooctyl]methanol
CID 61056403

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid (CID 63166251) is 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid is O=C(O)C1(NCc2cccs2)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid?
The InChIKey is HYULFVQBUZESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c12-9(13)10(3-5-17(14,15)7-10)11-6-8-2-1-4-16-8/h1-2,4,11H,3,5-7H2,(H,12,13).
What are the key properties of 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid?
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 63166251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).