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

C25H30FN3O4S2 — CID 146613821

IUPACN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide
SMILESCOc1cc(-c2ccc(C)c(C(C)C)c2CC(=O)N=S(N)(=O)c2sc(C(C)(C)O)cc2F)ccn1
InChIInChI=1S/C25H30FN3O4S2/c1-14(2)23-15(3)7-8-17(16-9-10-28-22(11-16)33-6)18(23)12-21(30)29-35(27,32)24-19(26)13-20(34-24)25(4,5)31/h7-11,13-14,31H,12H2,1-6H3,(H2,27,29,30,32)
InChIKeyYZEMODWQONZNEV-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.09
Rot. Bonds7

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

N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide (PubChem CID 146613821) has the molecular formula C25H30FN3O4S2 and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide
PubChem CID146613821
Molecular FormulaC25H30FN3O4S2
Molecular Weight519.66 g/mol
Exact Mass519.17
IUPAC NameN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide
SMILESCOc1cc(-c2ccc(C)c(C(C)C)c2CC(=O)N=S(N)(=O)c2sc(C(C)(C)O)cc2F)ccn1
InChIInChI=1S/C25H30FN3O4S2/c1-14(2)23-15(3)7-8-17(16-9-10-28-22(11-16)33-6)18(23)12-21(30)29-35(27,32)24-19(26)13-20(34-24)25(4,5)31/h7-11,13-14,31H,12H2,1-6H3,(H2,27,29,30,32)
InChIKeyYZEMODWQONZNEV-UHFFFAOYSA-N
XLogP5.09
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[6-(2-methoxy-4-pyridinyl)-3-methyl-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-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide (CID 146613821) is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-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-[6-(2-methoxy-4-pyridinyl)-3-methyl-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-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide is COc1cc(-c2ccc(C)c(C(C)C)c2CC(=O)N=S(N)(=O)c2sc(C(C)(C)O)cc2F)ccn1.
What is the InChIKey of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide?
The InChIKey is YZEMODWQONZNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S2/c1-14(2)23-15(3)7-8-17(16-9-10-28-22(11-16)33-6)18(23)12-21(30)29-35(27,32)24-19(26)13-20(34-24)25(4,5)31/h7-11,13-14,31H,12H2,1-6H3,(H2,27,29,30,32).
What are the key properties of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide?
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide has a molecular weight of 519.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[6-(2-methoxy-4-pyridinyl)-3-methyl-2-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 146613821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).