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

C20H15F2NO4S — CID 68797181

IUPAC[5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(C)c2cc(-c3cc(F)cc(F)c3)sc2OC(=O)O)cc1
InChIInChI=1S/C20H15F2NO4S/c1-11-3-5-12(6-4-11)18(24)23(2)16-10-17(28-19(16)27-20(25)26)13-7-14(21)9-15(22)8-13/h3-10H,1-2H3,(H,25,26)
InChIKeyCUZCIEQATUUAHD-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.34
Rot. Bonds4

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

[5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68797181) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
PubChem CID68797181
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name[5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(C)c2cc(-c3cc(F)cc(F)c3)sc2OC(=O)O)cc1
InChIInChI=1S/C20H15F2NO4S/c1-11-3-5-12(6-4-11)18(24)23(2)16-10-17(28-19(16)27-20(25)26)13-7-14(21)9-15(22)8-13/h3-10H,1-2H3,(H,25,26)
InChIKeyCUZCIEQATUUAHD-UHFFFAOYSA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate (CID 68797181) is [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate is Cc1ccc(C(=O)N(C)c2cc(-c3cc(F)cc(F)c3)sc2OC(=O)O)cc1.
What is the InChIKey of [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is CUZCIEQATUUAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c1-11-3-5-12(6-4-11)18(24)23(2)16-10-17(28-19(16)27-20(25)26)13-7-14(21)9-15(22)8-13/h3-10H,1-2H3,(H,25,26).
What are the key properties of [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
[5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 403.41 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).