N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

C18H16F3N3O2S2 — CID 2819932

IUPACN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-4-6-12(7-5-11)28(3,26)23-17(25)15-9-8-14(27-15)13-10-16(18(19,20)21)22-24(13)2/h4-10H,1-3H3
InChIKeyOXFZDIOXZHHOIQ-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.77
Rot. Bonds3

About N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 2819932) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
PubChem CID2819932
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-4-6-12(7-5-11)28(3,26)23-17(25)15-9-8-14(27-15)13-10-16(18(19,20)21)22-24(13)2/h4-10H,1-3H3
InChIKeyOXFZDIOXZHHOIQ-UHFFFAOYSA-N
XLogP4.77
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (CID 2819932) is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is Cc1ccc(S(C)(=O)=NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)cc1.
What is the InChIKey of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is OXFZDIOXZHHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c1-11-4-6-12(7-5-11)28(3,26)23-17(25)15-9-8-14(27-15)13-10-16(18(19,20)21)22-24(13)2/h4-10H,1-3H3.
What are the key properties of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2819932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).