(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone

C16H20N2OS — CID 61094330

IUPAC(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
SMILESNc1ccc2sc(C(=O)N3CCCCCCC3)cc2c1
InChIInChI=1S/C16H20N2OS/c17-13-6-7-14-12(10-13)11-15(20-14)16(19)18-8-4-2-1-3-5-9-18/h6-7,10-11H,1-5,8-9,17H2
InChIKeyQKLQMEGJBJHFPT-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.89
Rot. Bonds1

About (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone

(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone (PubChem CID 61094330) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
PubChem CID61094330
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
SMILESNc1ccc2sc(C(=O)N3CCCCCCC3)cc2c1
InChIInChI=1S/C16H20N2OS/c17-13-6-7-14-12(10-13)11-15(20-14)16(19)18-8-4-2-1-3-5-9-18/h6-7,10-11H,1-5,8-9,17H2
InChIKeyQKLQMEGJBJHFPT-UHFFFAOYSA-N
XLogP3.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 61091669
(5-amino-1-benzothiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211712
(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666929
(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044
(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 11994539
(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 11995149
(5-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957650
(5-amino-1-benzothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677503
(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64571213
N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
CID 50810442
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63763041

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone (CID 61094330) is (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone is Nc1ccc2sc(C(=O)N3CCCCCCC3)cc2c1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone?
The InChIKey is QKLQMEGJBJHFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c17-13-6-7-14-12(10-13)11-15(20-14)16(19)18-8-4-2-1-3-5-9-18/h6-7,10-11H,1-5,8-9,17H2.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone?
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone has a molecular weight of 288.42 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone is sourced from PubChem (CID 61094330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).