3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

C27H39NO4S — CID 11852148

IUPAC3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCO
InChIInChI=1S/C27H39NO4S/c1-17-12-20(13-18(2)25(17)32-16-21(30)15-28-10-11-29)6-7-24(31)26-22-8-9-27(4,5)14-23(22)19(3)33-26/h12-13,21,28-30H,6-11,14-16H2,1-5H3
InChIKeyBJXYKQSYVBGLCS-UHFFFAOYSA-N
MW473.68 g/mol
LogP4.33
Rot. Bonds11

About 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 11852148) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID11852148
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCO
InChIInChI=1S/C27H39NO4S/c1-17-12-20(13-18(2)25(17)32-16-21(30)15-28-10-11-29)6-7-24(31)26-22-8-9-27(4,5)14-23(22)19(3)33-26/h12-13,21,28-30H,6-11,14-16H2,1-5H3
InChIKeyBJXYKQSYVBGLCS-UHFFFAOYSA-N
XLogP4.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The IUPAC name of 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 11852148) is 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The canonical SMILES for 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCO.
What is the InChIKey of 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is BJXYKQSYVBGLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-17-12-20(13-18(2)25(17)32-16-21(30)15-28-10-11-29)6-7-24(31)26-22-8-9-27(4,5)14-23(22)19(3)33-26/h12-13,21,28-30H,6-11,14-16H2,1-5H3.
What are the key properties of 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 473.68 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 11852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).