tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate

C24H23F2NO3S — CID 59029413

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
SMILESCc1csc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C24H23F2NO3S/c1-15-11-20(31-14-15)16-7-5-8-17(12-16)27(13-21(28)30-24(2,3)4)23(29)22-18(25)9-6-10-19(22)26/h5-12,14H,13H2,1-4H3
InChIKeyXVEKORKHHWAFJX-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate (PubChem CID 59029413) has the molecular formula C24H23F2NO3S and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
PubChem CID59029413
Molecular FormulaC24H23F2NO3S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
SMILESCc1csc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C24H23F2NO3S/c1-15-11-20(31-14-15)16-7-5-8-17(12-16)27(13-21(28)30-24(2,3)4)23(29)22-18(25)9-6-10-19(22)26/h5-12,14H,13H2,1-4H3
InChIKeyXVEKORKHHWAFJX-UHFFFAOYSA-N
XLogP5.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate (CID 59029413) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate is Cc1csc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate?
The InChIKey is XVEKORKHHWAFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO3S/c1-15-11-20(31-14-15)16-7-5-8-17(12-16)27(13-21(28)30-24(2,3)4)23(29)22-18(25)9-6-10-19(22)26/h5-12,14H,13H2,1-4H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate has a molecular weight of 443.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate is sourced from PubChem (CID 59029413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).