ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C25H23N3O4S — CID 40883728

IUPACethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(C)cc4)c3c2=O)c1
InChIInChI=1S/C25H23N3O4S/c1-4-32-25(31)18-6-5-7-19(12-18)27-20(29)13-28-14-26-23-22(24(28)30)21(16(3)33-23)17-10-8-15(2)9-11-17/h5-12,14H,4,13H2,1-3H3,(H,27,29)
InChIKeyPEHRWJJJHWSKBD-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.56
Rot. Bonds6

About ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883728) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883728
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(C)cc4)c3c2=O)c1
InChIInChI=1S/C25H23N3O4S/c1-4-32-25(31)18-6-5-7-19(12-18)27-20(29)13-28-14-26-23-22(24(28)30)21(16(3)33-23)17-10-8-15(2)9-11-17/h5-12,14H,4,13H2,1-3H3,(H,27,29)
InChIKeyPEHRWJJJHWSKBD-UHFFFAOYSA-N
XLogP4.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824567
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 44636522
propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883533
ethyl 3-[2-(3-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1285762
2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40824856
butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883479
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883728) is ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(C)cc4)c3c2=O)c1.
What is the InChIKey of ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is PEHRWJJJHWSKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-32-25(31)18-6-5-7-19(12-18)27-20(29)13-28-14-26-23-22(24(28)30)21(16(3)33-23)17-10-8-15(2)9-11-17/h5-12,14H,4,13H2,1-3H3,(H,27,29).
What are the key properties of ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).