N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide

C20H21NO4S — CID 119032282

IUPACN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(c1ccccc1)c1c(NC(=O)C2COCCO2)sc2c1CCCC2
InChIInChI=1S/C20H21NO4S/c22-18(13-6-2-1-3-7-13)17-14-8-4-5-9-16(14)26-20(17)21-19(23)15-12-24-10-11-25-15/h1-3,6-7,15H,4-5,8-12H2,(H,21,23)
InChIKeyQWHDACGKILWCOA-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.21
Rot. Bonds4

About N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide (PubChem CID 119032282) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide
PubChem CID119032282
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(c1ccccc1)c1c(NC(=O)C2COCCO2)sc2c1CCCC2
InChIInChI=1S/C20H21NO4S/c22-18(13-6-2-1-3-7-13)17-14-8-4-5-9-16(14)26-20(17)21-19(23)15-12-24-10-11-25-15/h1-3,6-7,15H,4-5,8-12H2,(H,21,23)
InChIKeyQWHDACGKILWCOA-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide with MolForge

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Related Compounds

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
(3R)-N-[3-(4-chlorobenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]oxolane-3-carboxamide
CID 97011801
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7987134
(2R)-N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 42546248
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-fluorophenoxy)acetamide
CID 7434002
methyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 166199717

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide (CID 119032282) is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide is O=C(c1ccccc1)c1c(NC(=O)C2COCCO2)sc2c1CCCC2.
What is the InChIKey of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is QWHDACGKILWCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-18(13-6-2-1-3-7-13)17-14-8-4-5-9-16(14)26-20(17)21-19(23)15-12-24-10-11-25-15/h1-3,6-7,15H,4-5,8-12H2,(H,21,23).
What are the key properties of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide?
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 119032282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).