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

C23H19N3O4S — CID 40883642

IUPACmethyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1
InChIInChI=1S/C23H19N3O4S/c1-14-3-5-15(6-4-14)18-12-31-21-20(18)22(28)26(13-24-21)11-19(27)25-17-9-7-16(8-10-17)23(29)30-2/h3-10,12-13H,11H2,1-2H3,(H,25,27)
InChIKeyPEQADLULGGHIAG-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.86
Rot. Bonds5

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

methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883642) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883642
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Namemethyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1
InChIInChI=1S/C23H19N3O4S/c1-14-3-5-15(6-4-14)18-12-31-21-20(18)22(28)26(13-24-21)11-19(27)25-17-9-7-16(8-10-17)23(29)30-2/h3-10,12-13H,11H2,1-2H3,(H,25,27)
InChIKeyPEQADLULGGHIAG-UHFFFAOYSA-N
XLogP3.86
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883584
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883640
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
N-(3-fluoro-4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629207
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26094001
4-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 43029978
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883642) is methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is PEQADLULGGHIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-14-3-5-15(6-4-14)18-12-31-21-20(18)22(28)26(13-24-21)11-19(27)25-17-9-7-16(8-10-17)23(29)30-2/h3-10,12-13H,11H2,1-2H3,(H,25,27).
What are the key properties of methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 433.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).