ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate

C25H23N3O6S — CID 35545930

IUPACethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C25H23N3O6S/c1-4-34-25(31)23-18(12-21(35-23)15-9-10-19(32-2)20(11-15)33-3)27-22(29)13-28-14-26-17-8-6-5-7-16(17)24(28)30/h5-12,14H,4,13H2,1-3H3,(H,27,29)
InChIKeyJPTKECJIXJMHOQ-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.96
Rot. Bonds8

About ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate

ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 35545930) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID35545930
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Nameethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C25H23N3O6S/c1-4-34-25(31)23-18(12-21(35-23)15-9-10-19(32-2)20(11-15)33-3)27-22(29)13-28-14-26-17-8-6-5-7-16(17)24(28)30/h5-12,14H,4,13H2,1-3H3,(H,27,29)
InChIKeyJPTKECJIXJMHOQ-UHFFFAOYSA-N
XLogP3.96
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 3237928
2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7741631
ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate
CID 24597506
N-(2-methoxydibenzofuran-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2684570
ethyl 2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 51146279
ethyl 5-(3,4-dimethoxyphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]thiophene-2-carboxylate
CID 55407226
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46426810
N-(3,4-dimethoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4055518
ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
CID 55574727
N-(3-chloro-2-methoxyphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 21231739
2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 5048859
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate (CID 35545930) is ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is JPTKECJIXJMHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-4-34-25(31)23-18(12-21(35-23)15-9-10-19(32-2)20(11-15)33-3)27-22(29)13-28-14-26-17-8-6-5-7-16(17)24(28)30/h5-12,14H,4,13H2,1-3H3,(H,27,29).
What are the key properties of ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 35545930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).