[5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate

C20H16FNO4S — CID 68797149

IUPAC[5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(C)c2cc(-c3cccc(F)c3)sc2OC(=O)O)cc1
InChIInChI=1S/C20H16FNO4S/c1-12-6-8-13(9-7-12)18(23)22(2)16-11-17(27-19(16)26-20(24)25)14-4-3-5-15(21)10-14/h3-11H,1-2H3,(H,24,25)
InChIKeyGQFWSKUCUFFTIM-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.20
Rot. Bonds4

About [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate

[5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68797149) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
PubChem CID68797149
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name[5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(C)c2cc(-c3cccc(F)c3)sc2OC(=O)O)cc1
InChIInChI=1S/C20H16FNO4S/c1-12-6-8-13(9-7-12)18(23)22(2)16-11-17(27-19(16)26-20(24)25)14-4-3-5-15(21)10-14/h3-11H,1-2H3,(H,24,25)
InChIKeyGQFWSKUCUFFTIM-UHFFFAOYSA-N
XLogP5.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate (CID 68797149) is [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate is Cc1ccc(C(=O)N(C)c2cc(-c3cccc(F)c3)sc2OC(=O)O)cc1.
What is the InChIKey of [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is GQFWSKUCUFFTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-12-6-8-13(9-7-12)18(23)22(2)16-11-17(27-19(16)26-20(24)25)14-4-3-5-15(21)10-14/h3-11H,1-2H3,(H,24,25).
What are the key properties of [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
[5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 385.42 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).