3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one

C26H39NO3S — CID 59497914

IUPAC3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2scc(CC(C)C)c2CC(C)C)cc(C)c1OCC(O)CN
InChIInChI=1S/C26H39NO3S/c1-16(2)9-21-15-31-26(23(21)10-17(3)4)24(29)8-7-20-11-18(5)25(19(6)12-20)30-14-22(28)13-27/h11-12,15-17,22,28H,7-10,13-14,27H2,1-6H3
InChIKeyRBZVCPVFANOPQP-UHFFFAOYSA-N
MW445.67 g/mol
LogP5.28
Rot. Bonds12

About 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one

3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one (PubChem CID 59497914) has the molecular formula C26H39NO3S and a molecular weight of 445.67 g/mol. Its IUPAC name is 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one
PubChem CID59497914
Molecular FormulaC26H39NO3S
Molecular Weight445.67 g/mol
Exact Mass445.27
IUPAC Name3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2scc(CC(C)C)c2CC(C)C)cc(C)c1OCC(O)CN
InChIInChI=1S/C26H39NO3S/c1-16(2)9-21-15-31-26(23(21)10-17(3)4)24(29)8-7-20-11-18(5)25(19(6)12-20)30-14-22(28)13-27/h11-12,15-17,22,28H,7-10,13-14,27H2,1-6H3
InChIKeyRBZVCPVFANOPQP-UHFFFAOYSA-N
XLogP5.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.67
LogP ≤ 55.28
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-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one (CID 59497914) is 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one is Cc1cc(CCC(=O)c2scc(CC(C)C)c2CC(C)C)cc(C)c1OCC(O)CN.
What is the InChIKey of 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one?
The InChIKey is RBZVCPVFANOPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3S/c1-16(2)9-21-15-31-26(23(21)10-17(3)4)24(29)8-7-20-11-18(5)25(19(6)12-20)30-14-22(28)13-27/h11-12,15-17,22,28H,7-10,13-14,27H2,1-6H3.
What are the key properties of 3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one?
3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one has a molecular weight of 445.67 g/mol, XLogP of 5.28, 12 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-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 59497914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).