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

C12H16N2O5S2 — CID 82878076

IUPAC4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)CSC2CCS(=O)(=O)C2)c1C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-7-11(12(16)17)9(4-13-7)14-10(15)5-20-8-2-3-21(18,19)6-8/h4,8,13H,2-3,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyQUPZKQLIJJIBGB-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.88
Rot. Bonds5

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

4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82878076) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82878076
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)CSC2CCS(=O)(=O)C2)c1C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-7-11(12(16)17)9(4-13-7)14-10(15)5-20-8-2-3-21(18,19)6-8/h4,8,13H,2-3,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyQUPZKQLIJJIBGB-UHFFFAOYSA-N
XLogP0.88
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 3164029
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651416
4-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877605
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103895256
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877147
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 60666980

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82878076) is 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)CSC2CCS(=O)(=O)C2)c1C(=O)O.
What is the InChIKey of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is QUPZKQLIJJIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-7-11(12(16)17)9(4-13-7)14-10(15)5-20-8-2-3-21(18,19)6-8/h4,8,13H,2-3,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82878076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).