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

C21H29FN2O3S2 — CID 137459034

IUPACN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1
InChIInChI=1S/C21H29FN2O3S2/c1-12(2)15-7-8-17(22)20(13(3)4)16(15)10-18(25)24-29(23,27)19-9-14(11-28-19)21(5,6)26/h7-9,11-13,26H,10H2,1-6H3,(H2,23,24,25,27)
InChIKeyKFIWIIVFDPDUCR-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.83
Rot. Bonds6

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

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459034) has the molecular formula C21H29FN2O3S2 and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-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)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459034
Molecular FormulaC21H29FN2O3S2
Molecular Weight440.61 g/mol
Exact Mass440.16
IUPAC NameN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1
InChIInChI=1S/C21H29FN2O3S2/c1-12(2)15-7-8-17(22)20(13(3)4)16(15)10-18(25)24-29(23,27)19-9-14(11-28-19)21(5,6)26/h7-9,11-13,26H,10H2,1-6H3,(H2,23,24,25,27)
InChIKeyKFIWIIVFDPDUCR-UHFFFAOYSA-N
XLogP4.83
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.83
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-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459034) is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-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)thiophen-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)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1.
What is the InChIKey of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is KFIWIIVFDPDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S2/c1-12(2)15-7-8-17(22)20(13(3)4)16(15)10-18(25)24-29(23,27)19-9-14(11-28-19)21(5,6)26/h7-9,11-13,26H,10H2,1-6H3,(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-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 440.61 g/mol, XLogP of 4.83, 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)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).