2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C11H13BrN2O5S — CID 60843658

IUPAC2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Br)c[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O5S/c12-7-3-9(13-4-7)11(17)14(5-10(15)16)8-1-2-20(18,19)6-8/h3-4,8,13H,1-2,5-6H2,(H,15,16)
InChIKeyQSLHIJWKVFNKTE-UHFFFAOYSA-N
MW365.21 g/mol
LogP0.49
Rot. Bonds4

About 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60843658) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60843658
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Br)c[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O5S/c12-7-3-9(13-4-7)11(17)14(5-10(15)16)8-1-2-20(18,19)6-8/h3-4,8,13H,1-2,5-6H2,(H,15,16)
InChIKeyQSLHIJWKVFNKTE-UHFFFAOYSA-N
XLogP0.49
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid
CID 166241511
N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 99935162
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylcarbamoyl)amino]acetic acid
CID 61209827
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843829
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-bromo-N-ethyl-1H-pyrrole-2-carboxamide
CID 61230753

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60843658) is 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C(=O)c1cc(Br)c[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is QSLHIJWKVFNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-7-3-9(13-4-7)11(17)14(5-10(15)16)8-1-2-20(18,19)6-8/h3-4,8,13H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 365.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60843658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).