N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

C21H25FN2O3S2 — CID 159859678

IUPACN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Cc2c3c(c(F)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H25FN2O3S2/c1-21(2,26)12-9-19(28-11-12)29(23,27)24-18(25)10-17-13-5-3-7-15(13)20(22)16-8-4-6-14(16)17/h9,11,26H,3-8,10H2,1-2H3,(H2,23,24,25,27)
InChIKeyNQZCVDYFVFFIIG-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.56
Rot. Bonds4

About N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (PubChem CID 159859678) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.

Molecular Properties

Compound NameN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
PubChem CID159859678
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC NameN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Cc2c3c(c(F)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H25FN2O3S2/c1-21(2,26)12-9-19(28-11-12)29(23,27)24-18(25)10-17-13-5-3-7-15(13)20(22)16-8-4-6-14(16)17/h9,11,26H,3-8,10H2,1-2H3,(H2,23,24,25,27)
InChIKeyNQZCVDYFVFFIIG-UHFFFAOYSA-N
XLogP3.56
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.56
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)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (CID 159859678) is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.
What is the SMILES notation for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The canonical SMILES for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is CC(C)(O)c1csc(S(N)(=O)=NC(=O)Cc2c3c(c(F)c4c2CCC4)CCC3)c1.
What is the InChIKey of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The InChIKey is NQZCVDYFVFFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c1-21(2,26)12-9-19(28-11-12)29(23,27)24-18(25)10-17-13-5-3-7-15(13)20(22)16-8-4-6-14(16)17/h9,11,26H,3-8,10H2,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide has a molecular weight of 436.57 g/mol, XLogP of 3.56, 4 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)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is sourced from PubChem (CID 159859678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).