ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C22H19NO5S — CID 1157252

IUPACethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H19NO5S/c1-2-26-22(25)19-15(14-8-4-3-5-9-14)13-29-21(19)23-20(24)18-12-27-16-10-6-7-11-17(16)28-18/h3-11,13,18H,2,12H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyUHKUBRFMKYMBGR-GOSISDBHSA-N
MW409.46 g/mol
LogP4.37
Rot. Bonds5

About ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1157252) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID1157252
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Nameethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H19NO5S/c1-2-26-22(25)19-15(14-8-4-3-5-9-14)13-29-21(19)23-20(24)18-12-27-16-10-6-7-11-17(16)28-18/h3-11,13,18H,2,12H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyUHKUBRFMKYMBGR-GOSISDBHSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2276260
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40854227
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 40846895
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
diethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41155179
ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22194358
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40605667
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 1157252) is ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is UHKUBRFMKYMBGR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-2-26-22(25)19-15(14-8-4-3-5-9-14)13-29-21(19)23-20(24)18-12-27-16-10-6-7-11-17(16)28-18/h3-11,13,18H,2,12H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1157252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).