ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C26H23N3O5S2 — CID 2105201

IUPACethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C26H23N3O5S2/c1-4-34-25(33)21-15(2)22(16(3)30)36-23(21)28-20(31)14-35-26-27-19-13-9-8-12-18(19)24(32)29(26)17-10-6-5-7-11-17/h5-13H,4,14H2,1-3H3,(H,28,31)
InChIKeyXWXYNEPVYSFHAM-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.87
Rot. Bonds8

About ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2105201) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2105201
Molecular FormulaC26H23N3O5S2
Molecular Weight521.62 g/mol
Exact Mass521.11
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C26H23N3O5S2/c1-4-34-25(33)21-15(2)22(16(3)30)36-23(21)28-20(31)14-35-26-27-19-13-9-8-12-18(19)24(32)29(26)17-10-6-5-7-11-17/h5-13H,4,14H2,1-3H3,(H,28,31)
InChIKeyXWXYNEPVYSFHAM-UHFFFAOYSA-N
XLogP4.87
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]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 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2105201) is ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is XWXYNEPVYSFHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-4-34-25(33)21-15(2)22(16(3)30)36-23(21)28-20(31)14-35-26-27-19-13-9-8-12-18(19)24(32)29(26)17-10-6-5-7-11-17/h5-13H,4,14H2,1-3H3,(H,28,31).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2105201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).