ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate

C25H23N3O7S — CID 17321915

IUPACethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2OC)c1C
InChIInChI=1S/C25H23N3O7S/c1-4-34-24(31)20-14(2)21(22(30)26-15-9-5-7-11-17(15)33-3)36-23(20)27-19(29)13-28-16-10-6-8-12-18(16)35-25(28)32/h5-12H,4,13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeySXEBBOMNFZJIEK-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.04
Rot. Bonds8

About ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 17321915) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID17321915
Molecular FormulaC25H23N3O7S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC Nameethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2OC)c1C
InChIInChI=1S/C25H23N3O7S/c1-4-34-24(31)20-14(2)21(22(30)26-15-9-5-7-11-17(15)33-3)36-23(20)27-19(29)13-28-16-10-6-8-12-18(16)35-25(28)32/h5-12H,4,13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeySXEBBOMNFZJIEK-UHFFFAOYSA-N
XLogP4.04
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818
ethyl 2-(cyclopropanecarbonylamino)-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1092221
N-(2-methoxyphenyl)-4-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 16582076
ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17321942
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 4055331
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1259842
methyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1071074
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 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 166199665
methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate
CID 16561123
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133209
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17063292

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 17321915) is ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2OC)c1C.
What is the InChIKey of ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SXEBBOMNFZJIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7S/c1-4-34-24(31)20-14(2)21(22(30)26-15-9-5-7-11-17(15)33-3)36-23(20)27-19(29)13-28-16-10-6-8-12-18(16)35-25(28)32/h5-12H,4,13H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17321915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).