N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide

C22H25F2N3O3S2 — CID 137459309

IUPACN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1c(F)c(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C22H25F2N3O3S2/c1-11(2)19-15(14(12-5-6-12)7-13(10-25)20(19)24)8-18(28)27-32(26,30)21-16(23)9-17(31-21)22(3,4)29/h7,9,11-12,29H,5-6,8H2,1-4H3,(H2,26,27,28,30)
InChIKeyNPTLLWBYGOMUEG-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.60
Rot. Bonds6

About N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide

N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide (PubChem CID 137459309) has the molecular formula C22H25F2N3O3S2 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
PubChem CID137459309
Molecular FormulaC22H25F2N3O3S2
Molecular Weight481.59 g/mol
Exact Mass481.13
IUPAC NameN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1c(F)c(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C22H25F2N3O3S2/c1-11(2)19-15(14(12-5-6-12)7-13(10-25)20(19)24)8-18(28)27-32(26,30)21-16(23)9-17(31-21)22(3,4)29/h7,9,11-12,29H,5-6,8H2,1-4H3,(H2,26,27,28,30)
InChIKeyNPTLLWBYGOMUEG-UHFFFAOYSA-N
XLogP4.60
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-3-methylthiophen-2-yl]sulfonylacetamide
CID 132048647
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfonylacetamide
CID 132048650
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(1-hydroxycyclopropyl)thiophen-2-yl]sulfonylacetamide
CID 132048651
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylacetamide
CID 132048658
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylacetamide
CID 132048667
2-(6-fluoro-3-methyl-5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)-N-[4-(1-hydroxycyclopropyl)thiophen-2-yl]sulfonylacetamide
CID 132048813
2-[3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylacetamide
CID 132048823
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459034
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 137459093
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459096
N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-lambda6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459168
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459249

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide (CID 137459309) is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide is CC(C)c1c(F)c(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F.
What is the InChIKey of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?
The InChIKey is NPTLLWBYGOMUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S2/c1-11(2)19-15(14(12-5-6-12)7-13(10-25)20(19)24)8-18(28)27-32(26,30)21-16(23)9-17(31-21)22(3,4)29/h7,9,11-12,29H,5-6,8H2,1-4H3,(H2,26,27,28,30).
What are the key properties of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide has a molecular weight of 481.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).