ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate

C24H23NO6S — CID 2103912

IUPACethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)Oc1ccccc1
InChIInChI=1S/C24H23NO6S/c1-3-29-24(28)22-19(14-20(32-22)17-10-6-4-7-11-17)25-21(26)15-30-23(27)16(2)31-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyJAJMAJONRHNBIP-INIZCTEOSA-N
MW453.52 g/mol
LogP4.54
Rot. Bonds9

About ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 2103912) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID2103912
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Nameethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)Oc1ccccc1
InChIInChI=1S/C24H23NO6S/c1-3-29-24(28)22-19(14-20(32-22)17-10-6-4-7-11-17)25-21(26)15-30-23(27)16(2)31-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyJAJMAJONRHNBIP-INIZCTEOSA-N
XLogP4.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
ethyl 5-phenyl-3-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 18267403
ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 136811663
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 30394191
ethyl 5-phenyl-3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16837962
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509025
ethyl 4-[[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]amino]benzoate
CID 8791486
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate (CID 2103912) is ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)Oc1ccccc1.
What is the InChIKey of ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is JAJMAJONRHNBIP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-3-29-24(28)22-19(14-20(32-22)17-10-6-4-7-11-17)25-21(26)15-30-23(27)16(2)31-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 2103912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).