ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate

C23H21NO5S — CID 40846895

IUPACethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H21NO5S/c1-2-27-23(26)21-16(19-13-28-17-10-6-7-11-18(17)29-19)14-30-22(21)24-20(25)12-15-8-4-3-5-9-15/h3-11,14,19H,2,12-13H2,1H3,(H,24,25)/t19-/m1/s1
InChIKeyCDQDYPVZMKGBNG-LJQANCHMSA-N
MW423.49 g/mol
LogP4.62
Rot. Bonds6

About ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate

ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate (PubChem CID 40846895) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
PubChem CID40846895
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Nameethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)Cc1ccccc1
InChIInChI=1S/C23H21NO5S/c1-2-27-23(26)21-16(19-13-28-17-10-6-7-11-18(17)29-19)14-30-22(21)24-20(25)12-15-8-4-3-5-9-15/h3-11,14,19H,2,12-13H2,1H3,(H,24,25)/t19-/m1/s1
InChIKeyCDQDYPVZMKGBNG-LJQANCHMSA-N
XLogP4.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]thiophene-3-carboxylate
CID 788351
ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
CID 22331182
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8900758
[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 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-(1H-indol-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 18287759
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 4-cyclopropyl-2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 55445963
ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 55845490
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate (CID 40846895) is ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)Cc1ccccc1.
What is the InChIKey of ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is CDQDYPVZMKGBNG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-2-27-23(26)21-16(19-13-28-17-10-6-7-11-18(17)29-19)14-30-22(21)24-20(25)12-15-8-4-3-5-9-15/h3-11,14,19H,2,12-13H2,1H3,(H,24,25)/t19-/m1/s1.
What are the key properties of ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 40846895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).