ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

C25H23N3O6S — CID 166199665

IUPACethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C25H23N3O6S/c1-4-33-24(31)19-14(2)20(22(30)26-16-10-6-5-7-11-16)35-23(19)27-21(29)15(3)28-17-12-8-9-13-18(17)34-25(28)32/h5-13,15H,4H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyWFADGSRSOORQSV-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.59
Rot. Bonds7

About ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 166199665) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID166199665
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Nameethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C25H23N3O6S/c1-4-33-24(31)19-14(2)20(22(30)26-16-10-6-5-7-11-16)35-23(19)27-21(29)15(3)28-17-12-8-9-13-18(17)34-25(28)32/h5-13,15H,4H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyWFADGSRSOORQSV-UHFFFAOYSA-N
XLogP4.59
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 23098287
N-(4-ethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886763
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 17321915
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 5011081
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3338728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 166199665) is ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)n2c(=O)oc3ccccc32)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is WFADGSRSOORQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-4-33-24(31)19-14(2)20(22(30)26-16-10-6-5-7-11-16)35-23(19)27-21(29)15(3)28-17-12-8-9-13-18(17)34-25(28)32/h5-13,15H,4H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 166199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).