ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C22H26N2O6S — CID 16520818

IUPACethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H26N2O6S/c1-5-29-22(28)19-16(10-13(2)3)12-31-20(19)24-18(26)11-30-21(27)15-6-8-17(9-7-15)23-14(4)25/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyVNRPWYQMDQLRHV-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.88
Rot. Bonds9

About ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 16520818) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID16520818
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Nameethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H26N2O6S/c1-5-29-22(28)19-16(10-13(2)3)12-31-20(19)24-18(26)11-30-21(27)15-6-8-17(9-7-15)23-14(4)25/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyVNRPWYQMDQLRHV-UHFFFAOYSA-N
XLogP3.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 16520818) is ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is VNRPWYQMDQLRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-5-29-22(28)19-16(10-13(2)3)12-31-20(19)24-18(26)11-30-21(27)15-6-8-17(9-7-15)23-14(4)25/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 16520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).