N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H25NO4S2 — CID 86918279

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCN(C(=O)c1csc2c1CCC(C)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S2/c1-12-3-4-14-15(10-23-16(14)9-12)17(19)18(6-7-22-2)13-5-8-24(20,21)11-13/h10,12-13H,3-9,11H2,1-2H3
InChIKeyWRHCRLTYYQFRRO-UHFFFAOYSA-N
MW371.52 g/mol
LogP2.15
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 86918279) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID86918279
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCN(C(=O)c1csc2c1CCC(C)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S2/c1-12-3-4-14-15(10-23-16(14)9-12)17(19)18(6-7-22-2)13-5-8-24(20,21)11-13/h10,12-13H,3-9,11H2,1-2H3
InChIKeyWRHCRLTYYQFRRO-UHFFFAOYSA-N
XLogP2.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 78831570
methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate
CID 61031574
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate
CID 78850275
ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate
CID 78901943
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-3-carboxamide
CID 60739077
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 119203461
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
CID 134041188

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 86918279) is N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCN(C(=O)c1csc2c1CCC(C)C2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WRHCRLTYYQFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-12-3-4-14-15(10-23-16(14)9-12)17(19)18(6-7-22-2)13-5-8-24(20,21)11-13/h10,12-13H,3-9,11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 371.52 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 86918279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).