ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate

C23H19ClN2O5S — CID 75769601

IUPACethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C23H19ClN2O5S/c1-2-30-23(29)20-15(13-7-9-14(24)10-8-13)12-32-22(20)26-19(27)11-18-21(28)25-16-5-3-4-6-17(16)31-18/h3-10,12,18H,2,11H2,1H3,(H,25,28)(H,26,27)
InChIKeyDLEZLEAXDBVSEN-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.97
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 75769601) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID75769601
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C23H19ClN2O5S/c1-2-30-23(29)20-15(13-7-9-14(24)10-8-13)12-32-22(20)26-19(27)11-18-21(28)25-16-5-3-4-6-17(16)31-18/h3-10,12,18H,2,11H2,1H3,(H,25,28)(H,26,27)
InChIKeyDLEZLEAXDBVSEN-UHFFFAOYSA-N
XLogP4.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
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CID 75769219
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
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CID 3550805
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1147024
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 75769648
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 4-(4-chlorophenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate (CID 75769601) is ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC1Oc2ccccc2NC1=O.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DLEZLEAXDBVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-2-30-23(29)20-15(13-7-9-14(24)10-8-13)12-32-22(20)26-19(27)11-18-21(28)25-16-5-3-4-6-17(16)31-18/h3-10,12,18H,2,11H2,1H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 75769601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).