ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate

C26H23NO7S — CID 1194284

IUPACethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H23NO7S/c1-4-32-26(30)24-20(16-5-7-17(31-3)8-6-16)14-35-25(24)27-22(28)13-33-18-9-10-19-15(2)11-23(29)34-21(19)12-18/h5-12,14H,4,13H2,1-3H3,(H,27,28)
InChIKeySTPFLVPNXIFYAO-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.03
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 1194284) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID1194284
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H23NO7S/c1-4-32-26(30)24-20(16-5-7-17(31-3)8-6-16)14-35-25(24)27-22(28)13-33-18-9-10-19-15(2)11-23(29)34-21(19)12-18/h5-12,14H,4,13H2,1-3H3,(H,27,28)
InChIKeySTPFLVPNXIFYAO-UHFFFAOYSA-N
XLogP5.03
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Methyl 2-{[(4-isopropylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
ethyl 2-(2-oxo-2H-chromene-3-carboxamido)-4-phenylthiophene-3-carboxylate
CID 1051849
methyl 4,5-dimethyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1222868
dimethyl 3-methyl-5-[(9H-xanthen-9-ylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 1292005
Methyl 2-{[4-(4-methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1564860
ethyl 4-(4-methylphenyl)-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}thiophene-3-carboxylate
CID 1676037
isopropyl 4-ethyl-5-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1741234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate (CID 1194284) is ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is STPFLVPNXIFYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7S/c1-4-32-26(30)24-20(16-5-7-17(31-3)8-6-16)14-35-25(24)27-22(28)13-33-18-9-10-19-15(2)11-23(29)34-21(19)12-18/h5-12,14H,4,13H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1194284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).