ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate

C22H19NO5S — CID 1042465

IUPACethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19NO5S/c1-2-26-22(25)16-13-19(14-6-4-3-5-7-14)29-21(16)23-20(24)15-8-9-17-18(12-15)28-11-10-27-17/h3-9,12-13H,2,10-11H2,1H3,(H,23,24)
InChIKeyFXGPDBWPRNXHTJ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.62
Rot. Bonds5

About ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 1042465) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
PubChem CID1042465
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19NO5S/c1-2-26-22(25)16-13-19(14-6-4-3-5-7-14)29-21(16)23-20(24)15-8-9-17-18(12-15)28-11-10-27-17/h3-9,12-13H,2,10-11H2,1H3,(H,23,24)
InChIKeyFXGPDBWPRNXHTJ-UHFFFAOYSA-N
XLogP4.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2276260
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 84560163
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate (CID 1042465) is ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is FXGPDBWPRNXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-2-26-22(25)16-13-19(14-6-4-3-5-7-14)29-21(16)23-20(24)15-8-9-17-18(12-15)28-11-10-27-17/h3-9,12-13H,2,10-11H2,1H3,(H,23,24).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1042465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).