[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H16FNO4S — CID 8567356

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)Cc2ccsc2)oc2ccc(F)cc12
InChIInChI=1S/C18H16FNO4S/c1-11-14-7-13(19)3-4-15(14)24-17(11)18(22)23-9-16(21)20(2)8-12-5-6-25-10-12/h3-7,10H,8-9H2,1-2H3
InChIKeyBQLUBSYTZPFKSS-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.76
Rot. Bonds5

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8567356) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8567356
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)Cc2ccsc2)oc2ccc(F)cc12
InChIInChI=1S/C18H16FNO4S/c1-11-14-7-13(19)3-4-15(14)24-17(11)18(22)23-9-16(21)20(2)8-12-5-6-25-10-12/h3-7,10H,8-9H2,1-2H3
InChIKeyBQLUBSYTZPFKSS-UHFFFAOYSA-N
XLogP3.76
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8567356) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N(C)Cc2ccsc2)oc2ccc(F)cc12.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BQLUBSYTZPFKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-11-14-7-13(19)3-4-15(14)24-17(11)18(22)23-9-16(21)20(2)8-12-5-6-25-10-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8567356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).