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

C17H20N2OS — CID 104525563

IUPAC8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCc1ccc(C(N)c2ccc3c(c2)C(=O)NCCC3)s1
InChIInChI=1S/C17H20N2OS/c1-2-13-7-8-15(21-13)16(18)12-6-5-11-4-3-9-19-17(20)14(11)10-12/h5-8,10,16H,2-4,9,18H2,1H3,(H,19,20)
InChIKeyDNSDROPAFJPASX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.03
Rot. Bonds3

About 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525563) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525563
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCc1ccc(C(N)c2ccc3c(c2)C(=O)NCCC3)s1
InChIInChI=1S/C17H20N2OS/c1-2-13-7-8-15(21-13)16(18)12-6-5-11-4-3-9-19-17(20)14(11)10-12/h5-8,10,16H,2-4,9,18H2,1H3,(H,19,20)
InChIKeyDNSDROPAFJPASX-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[amino-(3-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525588
7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79982036
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
(3-chloro-4-methylphenyl)-(5-ethylthiophen-2-yl)methanamine
CID 55162371

Frequently Asked Questions

What is the IUPAC name of 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525563) is 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCc1ccc(C(N)c2ccc3c(c2)C(=O)NCCC3)s1.
What is the InChIKey of 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is DNSDROPAFJPASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-13-7-8-15(21-13)16(18)12-6-5-11-4-3-9-19-17(20)14(11)10-12/h5-8,10,16H,2-4,9,18H2,1H3,(H,19,20).
What are the key properties of 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 300.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).