5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

C14H14BrNO4S — CID 44841757

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccc(Br)cc12
InChIInChI=1S/C14H14BrNO4S/c1-8-11-6-9(15)2-3-12(11)20-13(8)14(17)16-10-4-5-21(18,19)7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyGMKFYTWKVAGCLD-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.42
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 44841757) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID44841757
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccc(Br)cc12
InChIInChI=1S/C14H14BrNO4S/c1-8-11-6-9(15)2-3-12(11)20-13(8)14(17)16-10-4-5-21(18,19)7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyGMKFYTWKVAGCLD-UHFFFAOYSA-N
XLogP2.42
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 2947909
5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 119475221
5-bromo-3-methyl-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120602547
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 27023364
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
N-[3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27047172
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 16589755
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 44841757) is 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is GMKFYTWKVAGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-8-11-6-9(15)2-3-12(11)20-13(8)14(17)16-10-4-5-21(18,19)7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 372.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 44841757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).