[4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C18H17F3N2O5S2 — CID 4614835

IUPAC[4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESCOc1cc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc(OC)c1O
InChIInChI=1S/C18H17F3N2O5S2/c1-27-9-6-8(7-10(28-2)14(9)24)13-12(15(25)11-4-3-5-30-11)17(26,18(19,20)21)23-16(29)22-13/h3-7,12-13,24,26H,1-2H3,(H2,22,23,29)
InChIKeyLMEPSFLTZMBAJG-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.74
Rot. Bonds5

About [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 4614835) has the molecular formula C18H17F3N2O5S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID4614835
Molecular FormulaC18H17F3N2O5S2
Molecular Weight462.47 g/mol
Exact Mass462.05
IUPAC Name[4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESCOc1cc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc(OC)c1O
InChIInChI=1S/C18H17F3N2O5S2/c1-27-9-6-8(7-10(28-2)14(9)24)13-12(15(25)11-4-3-5-30-11)17(26,18(19,20)21)23-16(29)22-13/h3-7,12-13,24,26H,1-2H3,(H2,22,23,29)
InChIKeyLMEPSFLTZMBAJG-UHFFFAOYSA-N
XLogP2.74
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 4614835) is [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is COc1cc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc(OC)c1O.
What is the InChIKey of [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is LMEPSFLTZMBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S2/c1-27-9-6-8(7-10(28-2)14(9)24)13-12(15(25)11-4-3-5-30-11)17(26,18(19,20)21)23-16(29)22-13/h3-7,12-13,24,26H,1-2H3,(H2,22,23,29).
What are the key properties of [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 462.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4614835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).