methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate

C18H16FNO4S — CID 34484572

IUPACmethyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc3c(F)cccc3s2)oc1C
InChIInChI=1S/C18H16FNO4S/c1-10-12(18(22)23-3)7-11(24-10)9-20(2)17(21)16-8-13-14(19)5-4-6-15(13)25-16/h4-8H,9H2,1-3H3
InChIKeyBLYBRWXWMOUTHJ-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.00
Rot. Bonds4

About methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 34484572) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID34484572
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Namemethyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc3c(F)cccc3s2)oc1C
InChIInChI=1S/C18H16FNO4S/c1-10-12(18(22)23-3)7-11(24-10)9-20(2)17(21)16-8-13-14(19)5-4-6-15(13)25-16/h4-8H,9H2,1-3H3
InChIKeyBLYBRWXWMOUTHJ-UHFFFAOYSA-N
XLogP4.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214
4-fluoro-N-(furan-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 43002952
4-fluoro-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 55028026
methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484232
methyl 5-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484533
methyl 5-[[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55789158
4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 38560898
N-ethyl-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 134023621
methyl 2-methyl-5-[[methyl-(2,4,5-trimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484891
methyl 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 134016310
methyl 2-methyl-5-[[methyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]furan-3-carboxylate
CID 34481720
4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 51095013

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 34484572) is methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2cc3c(F)cccc3s2)oc1C.
What is the InChIKey of methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is BLYBRWXWMOUTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-10-12(18(22)23-3)7-11(24-10)9-20(2)17(21)16-8-13-14(19)5-4-6-15(13)25-16/h4-8H,9H2,1-3H3.
What are the key properties of methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 34484572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).