N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide

C12H15NO3S2 — CID 141349453

IUPACN-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(NC1CS(=O)(=O)C1)C1SCC2CC=CC=C21
InChIInChI=1S/C12H15NO3S2/c14-12(13-9-6-18(15,16)7-9)11-10-4-2-1-3-8(10)5-17-11/h1-2,4,8-9,11H,3,5-7H2,(H,13,14)
InChIKeyUABREJPYEMHMKY-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.52
Rot. Bonds2

About N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide

N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 141349453) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID141349453
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC NameN-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(NC1CS(=O)(=O)C1)C1SCC2CC=CC=C21
InChIInChI=1S/C12H15NO3S2/c14-12(13-9-6-18(15,16)7-9)11-10-4-2-1-3-8(10)5-17-11/h1-2,4,8-9,11H,3,5-7H2,(H,13,14)
InChIKeyUABREJPYEMHMKY-UHFFFAOYSA-N
XLogP0.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
CID 140615269
N-(1,1-dioxothietan-3-yl)furan-2-carboxamide
CID 130935311
2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid
CID 141380689
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
1-hydroxy-3,4,4a,5-tetrahydro-2H-quinoline-2-carboxylic acid
CID 154430045
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
N-cyclopent-3-en-1-ylcyclopropanecarboxamide
CID 115696635
N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylthiophene-2-carboxamide
CID 95574609
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
(1R,6R)-N-[(3R)-1,1-dioxothiolan-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 98205718
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothietan-3-amine
CID 130964396

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide (CID 141349453) is N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide is O=C(NC1CS(=O)(=O)C1)C1SCC2CC=CC=C21.
What is the InChIKey of N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is UABREJPYEMHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c14-12(13-9-6-18(15,16)7-9)11-10-4-2-1-3-8(10)5-17-11/h1-2,4,8-9,11H,3,5-7H2,(H,13,14).
What are the key properties of N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 141349453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).