methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C19H14F3N3O3S2 — CID 1152496

IUPACmethyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H14F3N3O3S2/c1-28-17(27)11-5-2-3-6-12(11)23-16(26)10-30-18-24-13(14-7-4-8-29-14)9-15(25-18)19(20,21)22/h2-9H,10H2,1H3,(H,23,26)
InChIKeyFQRHKTBYMFSWDR-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.74
Rot. Bonds6

About methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1152496) has the molecular formula C19H14F3N3O3S2 and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1152496
Molecular FormulaC19H14F3N3O3S2
Molecular Weight453.47 g/mol
Exact Mass453.04
IUPAC Namemethyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H14F3N3O3S2/c1-28-17(27)11-5-2-3-6-12(11)23-16(26)10-30-18-24-13(14-7-4-8-29-14)9-15(25-18)19(20,21)22/h2-9H,10H2,1H3,(H,23,26)
InChIKeyFQRHKTBYMFSWDR-UHFFFAOYSA-N
XLogP4.74
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 1152496) is methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is FQRHKTBYMFSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S2/c1-28-17(27)11-5-2-3-6-12(11)23-16(26)10-30-18-24-13(14-7-4-8-29-14)9-15(25-18)19(20,21)22/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 453.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1152496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).