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

C27H39NO3S — CID 11852736

IUPAC1-(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
SMILESCCc1sc(C(=O)CCc2cc(C)c(OCCNCCO)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C27H39NO3S/c1-6-24-22-17-27(4,5)10-9-21(22)26(32-24)23(30)8-7-20-15-18(2)25(19(3)16-20)31-14-12-28-11-13-29/h15-16,28-29H,6-14,17H2,1-5H3
InChIKeyLVWMRIPBHJEUKA-UHFFFAOYSA-N
MW457.68 g/mol
LogP5.22
Rot. Bonds11

About 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

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 (PubChem CID 11852736) has the molecular formula C27H39NO3S and a molecular weight of 457.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID11852736
Molecular FormulaC27H39NO3S
Molecular Weight457.68 g/mol
Exact Mass457.27
IUPAC Name1-(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
SMILESCCc1sc(C(=O)CCc2cc(C)c(OCCNCCO)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C27H39NO3S/c1-6-24-22-17-27(4,5)10-9-21(22)26(32-24)23(30)8-7-20-15-18(2)25(19(3)16-20)31-14-12-28-11-13-29/h15-16,28-29H,6-14,17H2,1-5H3
InChIKeyLVWMRIPBHJEUKA-UHFFFAOYSA-N
XLogP5.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide
CID 11851638
3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
CID 11852737
N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide
CID 57437384
4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide
CID 172686343
N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide
CID 57437378
3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 11853576
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
3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid
CID 11852233
N-(2-aminoethyl)-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]benzenesulfinamide
CID 143295704
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
3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 67416689
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1sc(C(=O)CCc2cc(C)c(OCCNCCO)c(C)c2)c2c1CC(C)(C)CC2.
What is the InChIKey of 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?
The InChIKey is LVWMRIPBHJEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3S/c1-6-24-22-17-27(4,5)10-9-21(22)26(32-24)23(30)8-7-20-15-18(2)25(19(3)16-20)31-14-12-28-11-13-29/h15-16,28-29H,6-14,17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 457.68 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11852736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).