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

C26H34ClNO6S — CID 11852954

IUPACN-[3-[2-chloro-6-methoxy-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCOc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(Cl)c1OCC(O)CNC(=O)CO
InChIInChI=1S/C26H34ClNO6S/c1-15-19-11-26(2,3)8-7-18(19)25(35-15)21(31)6-5-16-9-20(27)24(22(10-16)33-4)34-14-17(30)12-28-23(32)13-29/h9-10,17,29-30H,5-8,11-14H2,1-4H3,(H,28,32)
InChIKeyCPGAVOCWJQWDTC-UHFFFAOYSA-N
MW524.08 g/mol
LogP3.90
Rot. Bonds11

About N-[3-[2-chloro-6-methoxy-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-chloro-6-methoxy-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 11852954) has the molecular formula C26H34ClNO6S and a molecular weight of 524.08 g/mol. Its IUPAC name is N-[3-[2-chloro-6-methoxy-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-chloro-6-methoxy-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID11852954
Molecular FormulaC26H34ClNO6S
Molecular Weight524.08 g/mol
Exact Mass523.18
IUPAC NameN-[3-[2-chloro-6-methoxy-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCOc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(Cl)c1OCC(O)CNC(=O)CO
InChIInChI=1S/C26H34ClNO6S/c1-15-19-11-26(2,3)8-7-18(19)25(35-15)21(31)6-5-16-9-20(27)24(22(10-16)33-4)34-14-17(30)12-28-23(32)13-29/h9-10,17,29-30H,5-8,11-14H2,1-4H3,(H,28,32)
InChIKeyCPGAVOCWJQWDTC-UHFFFAOYSA-N
XLogP3.90
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-chloro-6-methoxy-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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Related Compounds

N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide
CID 11851942
3-[4-(2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
CID 11852327
N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide
CID 57437391
3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
CID 57437453
1-[(5S)-1,5-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-3-[4-[2-hydroxy-3-(methylamino)propoxy]-3,5-dimethylphenyl]propan-1-one
CID 143295737
3-[3-chloro-4-(2-hydroxypropoxy)-5-methylphenyl]-1-[(2R,4R)-3,3,4,9-tetramethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 11705003
N-[(2S)-3-[2-chloro-6-methoxy-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25030965
1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]propan-1-one
CID 11852736
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
1-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]propan-2-ol
CID 60883908
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(2-methylphenoxy)propyl]propanamide
CID 84564084

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-6-methoxy-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-chloro-6-methoxy-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 11852954) is N-[3-[2-chloro-6-methoxy-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-chloro-6-methoxy-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-chloro-6-methoxy-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is COc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(Cl)c1OCC(O)CNC(=O)CO.
What is the InChIKey of N-[3-[2-chloro-6-methoxy-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 CPGAVOCWJQWDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO6S/c1-15-19-11-26(2,3)8-7-18(19)25(35-15)21(31)6-5-16-9-20(27)24(22(10-16)33-4)34-14-17(30)12-28-23(32)13-29/h9-10,17,29-30H,5-8,11-14H2,1-4H3,(H,28,32).
What are the key properties of N-[3-[2-chloro-6-methoxy-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-chloro-6-methoxy-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 524.08 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-6-methoxy-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 11852954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).