N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C18H12F3N3O3S2 — CID 1152327

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12F3N3O3S2/c19-18(20,21)15-7-11(14-2-1-5-28-14)23-17(24-15)29-8-16(25)22-10-3-4-12-13(6-10)27-9-26-12/h1-7H,8-9H2,(H,22,25)
InChIKeyKWVLNQHWVZKMSN-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.68
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152327) has the molecular formula C18H12F3N3O3S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152327
Molecular FormulaC18H12F3N3O3S2
Molecular Weight439.44 g/mol
Exact Mass439.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12F3N3O3S2/c19-18(20,21)15-7-11(14-2-1-5-28-14)23-17(24-15)29-8-16(25)22-10-3-4-12-13(6-10)27-9-26-12/h1-7H,8-9H2,(H,22,25)
InChIKeyKWVLNQHWVZKMSN-UHFFFAOYSA-N
XLogP4.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152327) is N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KWVLNQHWVZKMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S2/c19-18(20,21)15-7-11(14-2-1-5-28-14)23-17(24-15)29-8-16(25)22-10-3-4-12-13(6-10)27-9-26-12/h1-7H,8-9H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 439.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).