1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one

C19H23NO3S — CID 56819347

IUPAC1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCc1ccsc1)CC2
InChIInChI=1S/C19H23NO3S/c1-22-17-11-15-5-8-20(9-6-16(15)12-18(17)23-2)19(21)4-3-14-7-10-24-13-14/h7,10-13H,3-6,8-9H2,1-2H3
InChIKeyOQWNGPBUEMHASL-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.33
Rot. Bonds5

About 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one

1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 56819347) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID56819347
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCc1ccsc1)CC2
InChIInChI=1S/C19H23NO3S/c1-22-17-11-15-5-8-20(9-6-16(15)12-18(17)23-2)19(21)4-3-14-7-10-24-13-14/h7,10-13H,3-6,8-9H2,1-2H3
InChIKeyOQWNGPBUEMHASL-UHFFFAOYSA-N
XLogP3.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
CID 135102233
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(furan-2-yl)propan-1-one
CID 56819353
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 25474842
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid
CID 166310545
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-N-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42380118

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one (CID 56819347) is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one is COc1cc2c(cc1OC)CCN(C(=O)CCc1ccsc1)CC2.
What is the InChIKey of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is OQWNGPBUEMHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-22-17-11-15-5-8-20(9-6-16(15)12-18(17)23-2)19(21)4-3-14-7-10-24-13-14/h7,10-13H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one?
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 56819347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).