methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate

C15H13NO5S — CID 5310252

IUPACmethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO5S/c1-19-15(18)10-4-7-22-14(10)16-13(17)9-2-3-11-12(8-9)21-6-5-20-11/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyHFPLXUAQRXAFES-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate

methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate (PubChem CID 5310252) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate
PubChem CID5310252
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Namemethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO5S/c1-19-15(18)10-4-7-22-14(10)16-13(17)9-2-3-11-12(8-9)21-6-5-20-11/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyHFPLXUAQRXAFES-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Flt-3 inhibitor
CID 1048845
2-(3,4-Dimethoxybenzamido)-4,5-dimethylthiophene-3-carboxamide
CID 841038
ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}-4-methylthiophene-3-carboxylate
CID 1181173
8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 162368296
2-(3,4-Dimethoxybenzamido)thiophene-3-carboxamide
CID 4106590
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 2476663
5-Ethyl-2-(3,4,5-trimethoxybenzamido)thiophene-3-carboxylic acid
CID 1082731
Methyl 2-{[(3,4-dimethoxyphenyl)acetyl]amino}-4-(1-naphthyl)thiophene-3-carboxylate
CID 1748426
2-(3,4-dimethoxybenzamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2225147
ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5710728
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673516
2-(3,4-dimethoxybenzamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2171072

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate (CID 5310252) is methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate?
The InChIKey is HFPLXUAQRXAFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-19-15(18)10-4-7-22-14(10)16-13(17)9-2-3-11-12(8-9)21-6-5-20-11/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate?
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 5310252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).