methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate

C15H13NO5S — CID 17413130

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H13NO5S/c1-19-15(18)13-9(6-7-22-13)16-14(17)12-8-20-10-4-2-3-5-11(10)21-12/h2-7,12H,8H2,1H3,(H,16,17)
InChIKeyHLURSOKMOFNKNY-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.31
Rot. Bonds3

About methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate

methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate (PubChem CID 17413130) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate
PubChem CID17413130
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H13NO5S/c1-19-15(18)13-9(6-7-22-13)16-14(17)12-8-20-10-4-2-3-5-11(10)21-12/h2-7,12H,8H2,1H3,(H,16,17)
InChIKeyHLURSOKMOFNKNY-UHFFFAOYSA-N
XLogP2.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
methyl N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]thiophene-3-carbonyl]carbamate
CID 7167096
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
CID 2789120
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
methyl 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]thiophene-2-carboxylate
CID 93038584
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90607987
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate (CID 17413130) is methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate?
The InChIKey is HLURSOKMOFNKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-19-15(18)13-9(6-7-22-13)16-14(17)12-8-20-10-4-2-3-5-11(10)21-12/h2-7,12H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate?
methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 17413130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).