4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H15F3N2O5S — CID 2998905

IUPAC4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O
InChIInChI=1S/C17H15F3N2O5S/c1-27-10-7-8(4-5-9(10)23)13-12(14(24)11-3-2-6-28-11)16(26,17(18,19)20)22-15(25)21-13/h2-7,12-13,23,26H,1H3,(H2,21,22,25)
InChIKeyUYRFCBZILYXXIW-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.57
Rot. Bonds4

About 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2998905) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2998905
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O
InChIInChI=1S/C17H15F3N2O5S/c1-27-10-7-8(4-5-9(10)23)13-12(14(24)11-3-2-6-28-11)16(26,17(18,19)20)22-15(25)21-13/h2-7,12-13,23,26H,1H3,(H2,21,22,25)
InChIKeyUYRFCBZILYXXIW-UHFFFAOYSA-N
XLogP2.57
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2998905) is 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O.
What is the InChIKey of 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is UYRFCBZILYXXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-27-10-7-8(4-5-9(10)23)13-12(14(24)11-3-2-6-28-11)16(26,17(18,19)20)22-15(25)21-13/h2-7,12-13,23,26H,1H3,(H2,21,22,25).
What are the key properties of 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 416.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2998905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).