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

C24H21N3O4S — CID 40883744

IUPACethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1
InChIInChI=1S/C24H21N3O4S/c1-3-31-24(30)17-5-4-6-18(11-17)26-20(28)12-27-14-25-22-21(23(27)29)19(13-32-22)16-9-7-15(2)8-10-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28)
InChIKeyGUGUHZISINVNJL-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.25
Rot. Bonds6

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

ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883744) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883744
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Nameethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1
InChIInChI=1S/C24H21N3O4S/c1-3-31-24(30)17-5-4-6-18(11-17)26-20(28)12-27-14-25-22-21(23(27)29)19(13-32-22)16-9-7-15(2)8-10-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28)
InChIKeyGUGUHZISINVNJL-UHFFFAOYSA-N
XLogP4.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[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-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883803
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883792
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883642
ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 30849651
propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883667
N-(3-fluoro-4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629207
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(propanoylamino)phenyl]propanamide
CID 46568392
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842415
N-(3-methoxyphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25489340

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883744) is ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1.
What is the InChIKey of ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is GUGUHZISINVNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-31-24(30)17-5-4-6-18(11-17)26-20(28)12-27-14-25-22-21(23(27)29)19(13-32-22)16-9-7-15(2)8-10-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28).
What are the key properties of ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 447.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).