1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one

C18H25NOS — CID 3046056

IUPAC1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
SMILESCC(C)N(CCCC(=O)c1csc2ccccc12)C(C)C
InChIInChI=1S/C18H25NOS/c1-13(2)19(14(3)4)11-7-9-17(20)16-12-21-18-10-6-5-8-15(16)18/h5-6,8,10,12-14H,7,9,11H2,1-4H3
InChIKeyDQRMYCSMIYQODH-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.98
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one

1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one (PubChem CID 3046056) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
PubChem CID3046056
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
SMILESCC(C)N(CCCC(=O)c1csc2ccccc12)C(C)C
InChIInChI=1S/C18H25NOS/c1-13(2)19(14(3)4)11-7-9-17(20)16-12-21-18-10-6-5-8-15(16)18/h5-6,8,10,12-14H,7,9,11H2,1-4H3
InChIKeyDQRMYCSMIYQODH-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
CID 146011096
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 55013217
1-(1-benzothiophen-3-yl)oct-7-en-1-one
CID 107011236
N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
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1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one (CID 3046056) is 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one is CC(C)N(CCCC(=O)c1csc2ccccc12)C(C)C.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one?
The InChIKey is DQRMYCSMIYQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-13(2)19(14(3)4)11-7-9-17(20)16-12-21-18-10-6-5-8-15(16)18/h5-6,8,10,12-14H,7,9,11H2,1-4H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one?
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one has a molecular weight of 303.47 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one is sourced from PubChem (CID 3046056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).