1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone

C22H28N2O4S2 — CID 95830890

IUPAC1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N2CCS(=O)(=O)CC2)sc2ccccc12
InChIInChI=1S/C22H28N2O4S2/c1-16(25)24-10-6-2-3-7-17(24)15-19-18-8-4-5-9-20(18)29-21(19)22(26)23-11-13-30(27,28)14-12-23/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3/t17-/m1/s1
InChIKeyZDABMMQBJAAEHS-QGZVFWFLSA-N
MW448.61 g/mol
LogP3.11
Rot. Bonds3

About 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone

1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone (PubChem CID 95830890) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
PubChem CID95830890
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N2CCS(=O)(=O)CC2)sc2ccccc12
InChIInChI=1S/C22H28N2O4S2/c1-16(25)24-10-6-2-3-7-17(24)15-19-18-8-4-5-9-20(18)29-21(19)22(26)23-11-13-30(27,28)14-12-23/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3/t17-/m1/s1
InChIKeyZDABMMQBJAAEHS-QGZVFWFLSA-N
XLogP3.11
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone with MolForge

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Related Compounds

3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433
morpholin-4-yl-[3-[[(2R)-1-pyrimidin-2-ylpiperidin-2-yl]methyl]-1-benzothiophen-2-yl]methanone
CID 95830655
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 110260073
1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 110498505
3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830568
3-[[(2S)-1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830410
3-[[1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259893
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone (CID 95830890) is 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone is CC(=O)N1CCCCC[C@@H]1Cc1c(C(=O)N2CCS(=O)(=O)CC2)sc2ccccc12.
What is the InChIKey of 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone?
The InChIKey is ZDABMMQBJAAEHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-16(25)24-10-6-2-3-7-17(24)15-19-18-8-4-5-9-20(18)29-21(19)22(26)23-11-13-30(27,28)14-12-23/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone?
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 95830890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).