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

C25H35NO3S — CID 11852146

IUPAC3-[4-(3-amino-2-hydroxypropoxy)-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)CN
InChIInChI=1S/C25H35NO3S/c1-15-10-18(11-16(2)23(15)29-14-19(27)13-26)6-7-22(28)24-20-8-9-25(4,5)12-21(20)17(3)30-24/h10-11,19,27H,6-9,12-14,26H2,1-5H3
InChIKeyCGCHAJLAELEKCS-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.70
Rot. Bonds8

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

3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 11852146) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID11852146
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name3-[4-(3-amino-2-hydroxypropoxy)-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)CN
InChIInChI=1S/C25H35NO3S/c1-15-10-18(11-16(2)23(15)29-14-19(27)13-26)6-7-22(28)24-20-8-9-25(4,5)12-21(20)17(3)30-24/h10-11,19,27H,6-9,12-14,26H2,1-5H3
InChIKeyCGCHAJLAELEKCS-UHFFFAOYSA-N
XLogP4.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-2-hydroxypropoxy)-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-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 11852146) is 3-[4-(3-amino-2-hydroxypropoxy)-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-(3-amino-2-hydroxypropoxy)-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-(3-amino-2-hydroxypropoxy)-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)CN.
What is the InChIKey of 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is CGCHAJLAELEKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-15-10-18(11-16(2)23(15)29-14-19(27)13-26)6-7-22(28)24-20-8-9-25(4,5)12-21(20)17(3)30-24/h10-11,19,27H,6-9,12-14,26H2,1-5H3.
What are the key properties of 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 429.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 11852146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).