4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid

C12H14N2O5S2 — CID 63651416

IUPAC4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(CSC1CCS(=O)(=O)C1)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H14N2O5S2/c15-11(6-20-9-2-4-21(18,19)7-9)14-8-1-3-13-10(5-8)12(16)17/h1,3,5,9H,2,4,6-7H2,(H,16,17)(H,13,14,15)
InChIKeyOPKTVTPAZGQFDU-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.64
Rot. Bonds5

About 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid

4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid (PubChem CID 63651416) has the molecular formula C12H14N2O5S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
PubChem CID63651416
Molecular FormulaC12H14N2O5S2
Molecular Weight330.39 g/mol
Exact Mass330.03
IUPAC Name4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(CSC1CCS(=O)(=O)C1)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H14N2O5S2/c15-11(6-20-9-2-4-21(18,19)7-9)14-8-1-3-13-10(5-8)12(16)17/h1,3,5,9H,2,4,6-7H2,(H,16,17)(H,13,14,15)
InChIKeyOPKTVTPAZGQFDU-UHFFFAOYSA-N
XLogP0.64
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572316
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572317
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 3164029
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82878076
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 9370015

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid (CID 63651416) is 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid is O=C(CSC1CCS(=O)(=O)C1)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid?
The InChIKey is OPKTVTPAZGQFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S2/c15-11(6-20-9-2-4-21(18,19)7-9)14-8-1-3-13-10(5-8)12(16)17/h1,3,5,9H,2,4,6-7H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid?
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 63651416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).