N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H15F3N4O4S2 — CID 3145758

IUPACN-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15F3N4O4S2/c1-2-30-11-5-6-12(14(8-11)26(28)29)23-17(27)10-32-18-24-13(15-4-3-7-31-15)9-16(25-18)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,27)
InChIKeySZWONFPBJJTSOV-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.26
Rot. Bonds8

About N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3145758) has the molecular formula C19H15F3N4O4S2 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3145758
Molecular FormulaC19H15F3N4O4S2
Molecular Weight484.48 g/mol
Exact Mass484.05
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15F3N4O4S2/c1-2-30-11-5-6-12(14(8-11)26(28)29)23-17(27)10-32-18-24-13(15-4-3-7-31-15)9-16(25-18)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,27)
InChIKeySZWONFPBJJTSOV-UHFFFAOYSA-N
XLogP5.26
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3145758) is N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SZWONFPBJJTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4S2/c1-2-30-11-5-6-12(14(8-11)26(28)29)23-17(27)10-32-18-24-13(15-4-3-7-31-15)9-16(25-18)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,27).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 484.48 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3145758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).