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

C22H31FN2O3S2 — CID 137459168

IUPACN-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1sc(S(N)(=O)=NC(=O)Cc2c(C(C)C)ccc(F)c2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C22H31FN2O3S2/c1-12(2)15-8-9-18(23)21(13(3)4)16(15)10-19(26)25-30(24,28)20-11-17(14(5)29-20)22(6,7)27/h8-9,11-13,27H,10H2,1-7H3,(H2,24,25,26,28)
InChIKeyCORTWNWZZZBEBY-UHFFFAOYSA-N
MW454.63 g/mol
LogP5.14
Rot. Bonds6

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

N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459168) has the molecular formula C22H31FN2O3S2 and a molecular weight of 454.63 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459168
Molecular FormulaC22H31FN2O3S2
Molecular Weight454.63 g/mol
Exact Mass454.18
IUPAC NameN-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1sc(S(N)(=O)=NC(=O)Cc2c(C(C)C)ccc(F)c2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C22H31FN2O3S2/c1-12(2)15-8-9-18(23)21(13(3)4)16(15)10-19(26)25-30(24,28)20-11-17(14(5)29-20)22(6,7)27/h8-9,11-13,27H,10H2,1-7H3,(H2,24,25,26,28)
InChIKeyCORTWNWZZZBEBY-UHFFFAOYSA-N
XLogP5.14
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459168) is N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is Cc1sc(S(N)(=O)=NC(=O)Cc2c(C(C)C)ccc(F)c2C(C)C)cc1C(C)(C)O.
What is the InChIKey of N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is CORTWNWZZZBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3S2/c1-12(2)15-8-9-18(23)21(13(3)4)16(15)10-19(26)25-30(24,28)20-11-17(14(5)29-20)22(6,7)27/h8-9,11-13,27H,10H2,1-7H3,(H2,24,25,26,28).
What are the key properties of N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 454.63 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).