2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide

C22H30FNO2S2 — CID 167253887

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
SMILESCc1sc(SNC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C22H30FNO2S2/c1-12(2)16-8-15(23)9-17(13(3)4)18(16)10-20(25)24-28-21-11-19(14(5)27-21)22(6,7)26/h8-9,11-13,26H,10H2,1-7H3,(H,24,25)
InChIKeyQWILOLDONIZIDD-UHFFFAOYSA-N
MW423.62 g/mol
LogP6.04
Rot. Bonds7

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide (PubChem CID 167253887) has the molecular formula C22H30FNO2S2 and a molecular weight of 423.62 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
PubChem CID167253887
Molecular FormulaC22H30FNO2S2
Molecular Weight423.62 g/mol
Exact Mass423.17
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
SMILESCc1sc(SNC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C22H30FNO2S2/c1-12(2)16-8-15(23)9-17(13(3)4)18(16)10-20(25)24-28-21-11-19(14(5)27-21)22(6,7)26/h8-9,11-13,26H,10H2,1-7H3,(H,24,25)
InChIKeyQWILOLDONIZIDD-UHFFFAOYSA-N
XLogP6.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide (CID 167253887) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide is Cc1sc(SNC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)cc1C(C)(C)O.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide?
The InChIKey is QWILOLDONIZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO2S2/c1-12(2)16-8-15(23)9-17(13(3)4)18(16)10-20(25)24-28-21-11-19(14(5)27-21)22(6,7)26/h8-9,11-13,26H,10H2,1-7H3,(H,24,25).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide has a molecular weight of 423.62 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide is sourced from PubChem (CID 167253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).