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

C18H17F3N2O5S — CID 3146807

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O
InChIInChI=1S/C18H17F3N2O5S/c1-2-28-11-8-9(5-6-10(11)24)14-13(15(25)12-4-3-7-29-12)17(27,18(19,20)21)23-16(26)22-14/h3-8,13-14,24,27H,2H2,1H3,(H2,22,23,26)
InChIKeyKIMHTUFULCKHRS-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.96
Rot. Bonds5

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

6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3146807) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3146807
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O
InChIInChI=1S/C18H17F3N2O5S/c1-2-28-11-8-9(5-6-10(11)24)14-13(15(25)12-4-3-7-29-12)17(27,18(19,20)21)23-16(26)22-14/h3-8,13-14,24,27H,2H2,1H3,(H2,22,23,26)
InChIKeyKIMHTUFULCKHRS-UHFFFAOYSA-N
XLogP2.96
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3146807) is 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KIMHTUFULCKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-2-28-11-8-9(5-6-10(11)24)14-13(15(25)12-4-3-7-29-12)17(27,18(19,20)21)23-16(26)22-14/h3-8,13-14,24,27H,2H2,1H3,(H2,22,23,26).
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 430.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3146807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).