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

About 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

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 (PubChem CID 11852737) has the molecular formula C28H41NO4S and a molecular weight of 487.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	11852737
Molecular Formula	C28H41NO4S
Molecular Weight	487.71 g/mol
Exact Mass	487.28
IUPAC Name	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
SMILES	CCc1sc(C(=O)CCc2cc(C)c(OCCNC(CO)CO)c(C)c2)c2c1CC(C)(C)CC2
InChI	InChI=1S/C28H41NO4S/c1-6-25-23-15-28(4,5)10-9-22(23)27(34-25)24(32)8-7-20-13-18(2)26(19(3)14-20)33-12-11-29-21(16-30)17-31/h13-14,21,29-31H,6-12,15-17H2,1-5H3
InChIKey	DUPNKFVFBPKXOI-UHFFFAOYSA-N
XLogP	4.58
TPSA	78.79 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1sc(C(=O)CCc2cc(C)c(OCCNC(CO)CO)c(C)c2)c2c1CC(C)(C)CC2.

What is the InChIKey of 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?

The InChIKey is DUPNKFVFBPKXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4S/c1-6-25-23-15-28(4,5)10-9-22(23)27(34-25)24(32)8-7-20-13-18(2)26(19(3)14-20)33-12-11-29-21(16-30)17-31/h13-14,21,29-31H,6-12,15-17H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 487.71 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11852737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).