(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone

C18H21NO3S — CID 56819339

IUPAC(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1ccc(C)s1)CC2
InChIInChI=1S/C18H21NO3S/c1-12-4-5-17(23-12)18(20)19-8-6-13-10-15(21-2)16(22-3)11-14(13)7-9-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyISNNGQGRUUTJLG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.31
Rot. Bonds3

About (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone (PubChem CID 56819339) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
PubChem CID56819339
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1ccc(C)s1)CC2
InChIInChI=1S/C18H21NO3S/c1-12-4-5-17(23-12)18(20)19-8-6-13-10-15(21-2)16(22-3)11-14(13)7-9-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyISNNGQGRUUTJLG-UHFFFAOYSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromothiophen-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26887367
[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110223144
[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55913825
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylthiophen-2-yl)methanone
CID 110855245
[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 31559920
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 48692245
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56819367
methyl (E)-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 146076860
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
CID 56819364

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone?
The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone (CID 56819339) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1ccc(C)s1)CC2.
What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone?
The InChIKey is ISNNGQGRUUTJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-4-5-17(23-12)18(20)19-8-6-13-10-15(21-2)16(22-3)11-14(13)7-9-19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone?
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 56819339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).