1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one

C16H21NO2S — CID 65284486

IUPAC1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C16H21NO2S/c1-16(2)6-5-15(19)17(8-7-16)11-14-10-13(12-20-14)4-3-9-18/h10,12,18H,5-9,11H2,1-2H3
InChIKeyXRTJLWOAZJFDHM-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.63
Rot. Bonds2

About 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one

1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one (PubChem CID 65284486) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one
PubChem CID65284486
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C16H21NO2S/c1-16(2)6-5-15(19)17(8-7-16)11-14-10-13(12-20-14)4-3-9-18/h10,12,18H,5-9,11H2,1-2H3
InChIKeyXRTJLWOAZJFDHM-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one (CID 65284486) is 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)N(Cc2cc(C#CCO)cs2)CC1.
What is the InChIKey of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one?
The InChIKey is XRTJLWOAZJFDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2)6-5-15(19)17(8-7-16)11-14-10-13(12-20-14)4-3-9-18/h10,12,18H,5-9,11H2,1-2H3.
What are the key properties of 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one?
1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one has a molecular weight of 291.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65284486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).