ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C22H18N2O5S — CID 1259842

IUPACethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C22H18N2O5S/c1-2-28-21(26)19-15(14-8-4-3-5-9-14)13-30-20(19)23-18(25)12-24-16-10-6-7-11-17(16)29-22(24)27/h3-11,13H,2,12H2,1H3,(H,23,25)
InChIKeyGXWRRXBUHMXCBN-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1259842) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID1259842
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Nameethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C22H18N2O5S/c1-2-28-21(26)19-15(14-8-4-3-5-9-14)13-30-20(19)23-18(25)12-24-16-10-6-7-11-17(16)29-22(24)27/h3-11,13H,2,12H2,1H3,(H,23,25)
InChIKeyGXWRRXBUHMXCBN-UHFFFAOYSA-N
XLogP4.14
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.14
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-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 4055331
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 4-phenyl-2-[[2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 39768380
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1342250
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 6-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17321909
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2430182
ethyl 2-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 24534094
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 39768572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 1259842) is ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is GXWRRXBUHMXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-2-28-21(26)19-15(14-8-4-3-5-9-14)13-30-20(19)23-18(25)12-24-16-10-6-7-11-17(16)29-22(24)27/h3-11,13H,2,12H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1259842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).