ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

C18H20BrNO5S — CID 90332403

IUPACethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCCC2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H20BrNO5S/c1-4-24-18(21)16-12-9-13(19)14(20(2)26(3,22)23)10-15(12)25-17(16)11-7-5-6-8-11/h7,9-10H,4-6,8H2,1-3H3
InChIKeyCVZXTPWHASHOFG-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.34
Rot. Bonds5

About ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 90332403) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID90332403
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Nameethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCCC2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H20BrNO5S/c1-4-24-18(21)16-12-9-13(19)14(20(2)26(3,22)23)10-15(12)25-17(16)11-7-5-6-8-11/h7,9-10H,4-6,8H2,1-3H3
InChIKeyCVZXTPWHASHOFG-UHFFFAOYSA-N
XLogP4.34
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 90332403) is ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C2=CCCC2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is CVZXTPWHASHOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-4-24-18(21)16-12-9-13(19)14(20(2)26(3,22)23)10-15(12)25-17(16)11-7-5-6-8-11/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 442.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(cyclopenten-1-yl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90332403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).