7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H19NO2S — CID 65238894

IUPAC7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(C(O)c2ccc3c(c2)CCCC(=O)N3)sc1C
InChIInChI=1S/C17H19NO2S/c1-10-8-15(21-11(10)2)17(20)13-6-7-14-12(9-13)4-3-5-16(19)18-14/h6-9,17,20H,3-5H2,1-2H3,(H,18,19)
InChIKeyNNVHGYMDRAMYMD-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.72
Rot. Bonds2

About 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 65238894) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID65238894
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(C(O)c2ccc3c(c2)CCCC(=O)N3)sc1C
InChIInChI=1S/C17H19NO2S/c1-10-8-15(21-11(10)2)17(20)13-6-7-14-12(9-13)4-3-5-16(19)18-14/h6-9,17,20H,3-5H2,1-2H3,(H,18,19)
InChIKeyNNVHGYMDRAMYMD-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085236
5-[hydroxy(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 61088505
7-[(3-fluorophenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082022
5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 65238601
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
5-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-1,3-dihydroindol-2-one
CID 65237224
7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43464752
5-[2,3-dihydro-1H-inden-5-yl(hydroxy)methyl]-1,3-dihydroindol-2-one
CID 61087937
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79996839

Frequently Asked Questions

What is the IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 65238894) is 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cc(C(O)c2ccc3c(c2)CCCC(=O)N3)sc1C.
What is the InChIKey of 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NNVHGYMDRAMYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-10-8-15(21-11(10)2)17(20)13-6-7-14-12(9-13)4-3-5-16(19)18-14/h6-9,17,20H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 301.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5-dimethylthiophen-2-yl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 65238894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).