ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate

C25H25NO6S — CID 1193810

IUPACethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)OCC)cc1
InChIInChI=1S/C25H25NO6S/c1-4-30-24(28)16(3)32-19-13-11-18(12-14-19)22(27)26-23-21(25(29)31-5-2)20(15-33-23)17-9-7-6-8-10-17/h6-16H,4-5H2,1-3H3,(H,26,27)/t16-/m1/s1
InChIKeySUQMZRAMNHLVOL-MRXNPFEDSA-N
MW467.54 g/mol
LogP5.17
Rot. Bonds9

About ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1193810) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID1193810
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Nameethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)OCC)cc1
InChIInChI=1S/C25H25NO6S/c1-4-30-24(28)16(3)32-19-13-11-18(12-14-19)22(27)26-23-21(25(29)31-5-2)20(15-33-23)17-9-7-6-8-10-17/h6-16H,4-5H2,1-3H3,(H,26,27)/t16-/m1/s1
InChIKeySUQMZRAMNHLVOL-MRXNPFEDSA-N
XLogP5.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 7905662
ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 43859547
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2311394
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate (CID 1193810) is ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is SUQMZRAMNHLVOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-4-30-24(28)16(3)32-19-13-11-18(12-14-19)22(27)26-23-21(25(29)31-5-2)20(15-33-23)17-9-7-6-8-10-17/h6-16H,4-5H2,1-3H3,(H,26,27)/t16-/m1/s1.
What are the key properties of ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1193810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).