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

C18H11F3N2O3S2 — CID 16644505

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)16-7-11(15-2-1-5-27-15)22-17(23-16)28-8-12(24)10-3-4-13-14(6-10)26-9-25-13/h1-7H,8-9H2
InChIKeyWOHOZRHTZRJDNF-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.93
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 16644505) has the molecular formula C18H11F3N2O3S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID16644505
Molecular FormulaC18H11F3N2O3S2
Molecular Weight424.43 g/mol
Exact Mass424.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)16-7-11(15-2-1-5-27-15)22-17(23-16)28-8-12(24)10-3-4-13-14(6-10)26-9-25-13/h1-7H,8-9H2
InChIKeyWOHOZRHTZRJDNF-UHFFFAOYSA-N
XLogP4.93
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 16644505) is 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is WOHOZRHTZRJDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S2/c19-18(20,21)16-7-11(15-2-1-5-27-15)22-17(23-16)28-8-12(24)10-3-4-13-14(6-10)26-9-25-13/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 424.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 16644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).