N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C27H37NO5S — CID 11852952

IUPACN-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIInChI=1S/C27H37NO5S/c1-16-10-19(11-17(2)25(16)33-15-20(30)13-28-24(32)14-29)6-7-23(31)26-21-8-9-27(4,5)12-22(21)18(3)34-26/h10-11,20,29-30H,6-9,12-15H2,1-5H3,(H,28,32)
InChIKeyPJLPVBWBZXNRJL-UHFFFAOYSA-N
MW487.66 g/mol
LogP3.85
Rot. Bonds10

About N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 11852952) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID11852952
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC NameN-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIInChI=1S/C27H37NO5S/c1-16-10-19(11-17(2)25(16)33-15-20(30)13-28-24(32)14-29)6-7-23(31)26-21-8-9-27(4,5)12-22(21)18(3)34-26/h10-11,20,29-30H,6-9,12-15H2,1-5H3,(H,28,32)
InChIKeyPJLPVBWBZXNRJL-UHFFFAOYSA-N
XLogP3.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 11852952) is N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO.
What is the InChIKey of N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is PJLPVBWBZXNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-16-10-19(11-17(2)25(16)33-15-20(30)13-28-24(32)14-29)6-7-23(31)26-21-8-9-27(4,5)12-22(21)18(3)34-26/h10-11,20,29-30H,6-9,12-15H2,1-5H3,(H,28,32).
What are the key properties of N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 487.66 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 11852952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).