7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one

C13H15NO3S — CID 115099344

IUPAC7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
SMILESCc1ccc2c(c1)NC(=O)C1(CCC1)CS2(=O)=O
InChIInChI=1S/C13H15NO3S/c1-9-3-4-11-10(7-9)14-12(15)13(5-2-6-13)8-18(11,16)17/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyNPXZUNUHAWXOBK-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.89
Rot. Bonds

About 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one

7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one (PubChem CID 115099344) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one.

Molecular Properties

Compound Name7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
PubChem CID115099344
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
SMILESCc1ccc2c(c1)NC(=O)C1(CCC1)CS2(=O)=O
InChIInChI=1S/C13H15NO3S/c1-9-3-4-11-10(7-9)14-12(15)13(5-2-6-13)8-18(11,16)17/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyNPXZUNUHAWXOBK-UHFFFAOYSA-N
XLogP1.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-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

7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099346
8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099638
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115098995
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099527
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
1',5-dimethylspiro[1H-indole-3,3'-piperidine]-2-one
CID 10220227
9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide
CID 122641676
6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 130008785
(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625306
4',4'-difluoro-6-methylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 70960495
5-methylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 156760180

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
The IUPAC name of 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one (CID 115099344) is 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one.
What is the SMILES notation for 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
The canonical SMILES for 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one is Cc1ccc2c(c1)NC(=O)C1(CCC1)CS2(=O)=O.
What is the InChIKey of 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
The InChIKey is NPXZUNUHAWXOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-3-4-11-10(7-9)14-12(15)13(5-2-6-13)8-18(11,16)17/h3-4,7H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one has a molecular weight of 265.33 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one is sourced from PubChem (CID 115099344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).