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

C14H19NO3S2 — CID 17484645

IUPACN-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)NC3CCS(=O)(=O)C3)csc2C1
InChIInChI=1S/C14H19NO3S2/c1-9-2-3-11-12(7-19-13(11)6-9)14(16)15-10-4-5-20(17,18)8-10/h7,9-10H,2-6,8H2,1H3,(H,15,16)
InChIKeyRSAVOHZYHZLURD-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.79
Rot. Bonds2

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

N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17484645) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17484645
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)NC3CCS(=O)(=O)C3)csc2C1
InChIInChI=1S/C14H19NO3S2/c1-9-2-3-11-12(7-19-13(11)6-9)14(16)15-10-4-5-20(17,18)8-10/h7,9-10H,2-6,8H2,1H3,(H,15,16)
InChIKeyRSAVOHZYHZLURD-UHFFFAOYSA-N
XLogP1.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642
N-(3,3-dimethylcyclopentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 114550378
6-methyl-N-(1-propan-2-ylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 25236645
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86918279
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
(6R)-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40999787
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-[1-(aminomethyl)cyclopentyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119567655
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17484645) is N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)NC3CCS(=O)(=O)C3)csc2C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RSAVOHZYHZLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9-2-3-11-12(7-19-13(11)6-9)14(16)15-10-4-5-20(17,18)8-10/h7,9-10H,2-6,8H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17484645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).