4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide

C12H17BrN2O3S — CID 54914323

IUPAC4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O3S/c1-2-15-7-10(13)5-11(15)12(16)14-6-9-3-4-19(17,18)8-9/h5,7,9H,2-4,6,8H2,1H3,(H,14,16)
InChIKeyUVUBSQMKKWKOPV-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.43
Rot. Bonds4

About 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 54914323) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide
PubChem CID54914323
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O3S/c1-2-15-7-10(13)5-11(15)12(16)14-6-9-3-4-19(17,18)8-9/h5,7,9H,2-4,6,8H2,1H3,(H,14,16)
InChIKeyUVUBSQMKKWKOPV-UHFFFAOYSA-N
XLogP1.43
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide (CID 54914323) is 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is UVUBSQMKKWKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-2-15-7-10(13)5-11(15)12(16)14-6-9-3-4-19(17,18)8-9/h5,7,9H,2-4,6,8H2,1H3,(H,14,16).
What are the key properties of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide?
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 349.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 54914323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).