1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone

C14H17NOS — CID 116556159

IUPAC1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone
SMILESCCC(C)NCC(=O)c1cccc2ccsc12
InChIInChI=1S/C14H17NOS/c1-3-10(2)15-9-13(16)12-6-4-5-11-7-8-17-14(11)12/h4-8,10,15H,3,9H2,1-2H3
InChIKeyULHOCIRPFFKCRX-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.47
Rot. Bonds5

About 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone

1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone (PubChem CID 116556159) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone
PubChem CID116556159
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone
SMILESCCC(C)NCC(=O)c1cccc2ccsc12
InChIInChI=1S/C14H17NOS/c1-3-10(2)15-9-13(16)12-6-4-5-11-7-8-17-14(11)12/h4-8,10,15H,3,9H2,1-2H3
InChIKeyULHOCIRPFFKCRX-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone (CID 116556159) is 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone is CCC(C)NCC(=O)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone?
The InChIKey is ULHOCIRPFFKCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-3-10(2)15-9-13(16)12-6-4-5-11-7-8-17-14(11)12/h4-8,10,15H,3,9H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone?
1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone has a molecular weight of 247.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone is sourced from PubChem (CID 116556159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).