7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H18N2OS — CID 43464752

IUPAC7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccsc1C(N)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H18N2OS/c1-10-7-8-20-16(10)15(17)12-5-6-13-11(9-12)3-2-4-14(19)18-13/h5-9,15H,2-4,17H2,1H3,(H,18,19)
InChIKeyWXIVNQHLBQSNGE-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.38
Rot. Bonds2

About 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 43464752) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID43464752
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccsc1C(N)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H18N2OS/c1-10-7-8-20-16(10)15(17)12-5-6-13-11(9-12)3-2-4-14(19)18-13/h5-9,15H,2-4,17H2,1H3,(H,18,19)
InChIKeyWXIVNQHLBQSNGE-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1H-inden-5-yl-(3-methylthiophen-2-yl)methanamine
CID 43464476
6-[amino-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 63798074
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-[amino-(4-chlorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342872
6-[amino-(3-methylthiophen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43464762
7-[amino-(5-chlorothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62277824
5-[chloro-(3-methylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 61083583
7-[amino-(5-bromofuran-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43464756
7-[amino-(2-fluorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342867
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085236
7-[amino(cyclopentyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342875

Frequently Asked Questions

What is the IUPAC name of 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 43464752) is 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1ccsc1C(N)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WXIVNQHLBQSNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10-7-8-20-16(10)15(17)12-5-6-13-11(9-12)3-2-4-14(19)18-13/h5-9,15H,2-4,17H2,1H3,(H,18,19).
What are the key properties of 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 286.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 43464752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).