[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C17H18BrNO6S — CID 4876562

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccc(Br)cc12
InChIInChI=1S/C17H18BrNO6S/c1-10-13-7-11(18)3-4-14(13)25-16(10)17(21)24-8-15(20)19(2)12-5-6-26(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyAVFMWWGWEVFCQU-UHFFFAOYSA-N
MW444.30 g/mol
LogP2.31
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 4876562) has the molecular formula C17H18BrNO6S and a molecular weight of 444.30 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID4876562
Molecular FormulaC17H18BrNO6S
Molecular Weight444.30 g/mol
Exact Mass443.00
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccc(Br)cc12
InChIInChI=1S/C17H18BrNO6S/c1-10-13-7-11(18)3-4-14(13)25-16(10)17(21)24-8-15(20)19(2)12-5-6-26(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyAVFMWWGWEVFCQU-UHFFFAOYSA-N
XLogP2.31
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 4876562) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccc(Br)cc12.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is AVFMWWGWEVFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO6S/c1-10-13-7-11(18)3-4-14(13)25-16(10)17(21)24-8-15(20)19(2)12-5-6-26(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 444.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4876562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).