1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C12H16N2O5S — CID 79324704

IUPAC1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O5S/c15-11(7-14-5-1-4-10(14)12(16)17)13-9-3-2-6-20(18,19)8-9/h1,4-5,9H,2-3,6-8H2,(H,13,15)(H,16,17)
InChIKeyWIGXCHBUXBJZTR-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.12
Rot. Bonds4

About 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324704) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324704
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O5S/c15-11(7-14-5-1-4-10(14)12(16)17)13-9-3-2-6-20(18,19)8-9/h1,4-5,9H,2-3,6-8H2,(H,13,15)(H,16,17)
InChIKeyWIGXCHBUXBJZTR-UHFFFAOYSA-N
XLogP-0.12
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(1,1-dioxothiolan-3-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325127
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66291012
2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide
CID 114653751
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324219
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 71896773
N-(1,1-dioxothian-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 63921976
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2708847
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
1-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79321740
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2646971

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324704) is 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is WIGXCHBUXBJZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-11(7-14-5-1-4-10(14)12(16)17)13-9-3-2-6-20(18,19)8-9/h1,4-5,9H,2-3,6-8H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).