3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one

C14H19IN2OS — CID 82687173

IUPAC3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1NC1CCCc2sc(I)cc21
InChIInChI=1S/C14H19IN2OS/c15-13-8-9-10(5-3-6-12(9)19-13)17-11-4-1-2-7-16-14(11)18/h8,10-11,17H,1-7H2,(H,16,18)
InChIKeySOJBDVOXKSFZQD-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.99
Rot. Bonds2

About 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one

3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one (PubChem CID 82687173) has the molecular formula C14H19IN2OS and a molecular weight of 390.29 g/mol. Its IUPAC name is 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one
PubChem CID82687173
Molecular FormulaC14H19IN2OS
Molecular Weight390.29 g/mol
Exact Mass390.03
IUPAC Name3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one
SMILESO=C1NCCCCC1NC1CCCc2sc(I)cc21
InChIInChI=1S/C14H19IN2OS/c15-13-8-9-10(5-3-6-12(9)19-13)17-11-4-1-2-7-16-14(11)18/h8,10-11,17H,1-7H2,(H,16,18)
InChIKeySOJBDVOXKSFZQD-UHFFFAOYSA-N
XLogP2.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one with MolForge

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Related Compounds

3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione
CID 82689859
2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 113479751
N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690346
N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
CID 82690321
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]azepan-2-one
CID 43688046
1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
CID 82012027
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
CID 82689715
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
N-cyclopropyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686761

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one?
The IUPAC name of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one (CID 82687173) is 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one is O=C1NCCCCC1NC1CCCc2sc(I)cc21.
What is the InChIKey of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one?
The InChIKey is SOJBDVOXKSFZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2OS/c15-13-8-9-10(5-3-6-12(9)19-13)17-11-4-1-2-7-16-14(11)18/h8,10-11,17H,1-7H2,(H,16,18).
What are the key properties of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one?
3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one has a molecular weight of 390.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]azepan-2-one is sourced from PubChem (CID 82687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).