N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

C21H28F2N2O3S2 — CID 137459096

IUPACN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C21H28F2N2O3S2/c1-11(2)14-7-13(22)8-15(12(3)4)16(14)9-19(26)25-30(24,28)20-17(23)10-18(29-20)21(5,6)27/h7-8,10-12,27H,9H2,1-6H3,(H2,24,25,26,28)
InChIKeySEVCDXRPTMQKBX-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.97
Rot. Bonds6

About N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459096) has the molecular formula C21H28F2N2O3S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459096
Molecular FormulaC21H28F2N2O3S2
Molecular Weight458.60 g/mol
Exact Mass458.15
IUPAC NameN-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C21H28F2N2O3S2/c1-11(2)14-7-13(22)8-15(12(3)4)16(14)9-19(26)25-30(24,28)20-17(23)10-18(29-20)21(5,6)27/h7-8,10-12,27H,9H2,1-6H3,(H2,24,25,26,28)
InChIKeySEVCDXRPTMQKBX-UHFFFAOYSA-N
XLogP4.97
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459096) is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(F)cc(C(C)C)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-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is SEVCDXRPTMQKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3S2/c1-11(2)14-7-13(22)8-15(12(3)4)16(14)9-19(26)25-30(24,28)20-17(23)10-18(29-20)21(5,6)27/h7-8,10-12,27H,9H2,1-6H3,(H2,24,25,26,28).
What are the key properties of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 458.60 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).