2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one

C18H19Cl2NOS — CID 166179620

IUPAC2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCc2sccc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NOS/c1-18(2,13-5-6-14(19)15(20)10-13)17(22)21-8-3-4-16-12(11-21)7-9-23-16/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyOTKPJXJESDGXBZ-UHFFFAOYSA-N
MW368.33 g/mol
LogP5.31
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one

2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one (PubChem CID 166179620) has the molecular formula C18H19Cl2NOS and a molecular weight of 368.33 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
PubChem CID166179620
Molecular FormulaC18H19Cl2NOS
Molecular Weight368.33 g/mol
Exact Mass367.06
IUPAC Name2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCc2sccc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NOS/c1-18(2,13-5-6-14(19)15(20)10-13)17(22)21-8-3-4-16-12(11-21)7-9-23-16/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyOTKPJXJESDGXBZ-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one 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

N-[1-[2-(3,4-dichlorophenyl)-2-methylpropanoyl]piperidin-3-yl]butanamide
CID 60622118
2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbutan-1-one
CID 79809401
(2,5-dichlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 24778011
2-(3,4-dichlorophenyl)-2-methyl-1-(6-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
CID 166341270
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-pyrrolidin-1-ylethanone
CID 13274794
1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one
CID 11673560
N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
CID 100664562
2-(3-chloro-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388490
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292503
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 55525147
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110024514
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-2-methylpropanoic acid
CID 61264376

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one (CID 166179620) is 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one is CC(C)(C(=O)N1CCCc2sccc2C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The InChIKey is OTKPJXJESDGXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NOS/c1-18(2,13-5-6-14(19)15(20)10-13)17(22)21-8-3-4-16-12(11-21)7-9-23-16/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one has a molecular weight of 368.33 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-methyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 166179620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).