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

C26H25N3O4S — CID 40883803

IUPACpropyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c1
InChIInChI=1S/C26H25N3O4S/c1-4-10-33-26(32)19-6-5-7-20(12-19)28-22(30)13-29-15-27-24-23(25(29)31)21(14-34-24)18-9-8-16(2)17(3)11-18/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,28,30)
InChIKeyRLJGEVPPOYBXKJ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.95
Rot. Bonds7

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

propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883803) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883803
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namepropyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c1
InChIInChI=1S/C26H25N3O4S/c1-4-10-33-26(32)19-6-5-7-20(12-19)28-22(30)13-29-15-27-24-23(25(29)31)21(14-34-24)18-9-8-16(2)17(3)11-18/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,28,30)
InChIKeyRLJGEVPPOYBXKJ-UHFFFAOYSA-N
XLogP4.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883792
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
N-(3-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595307
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
N-(2,3-dimethylphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595303
propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883667
4-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 43029978
N-(2-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595306
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
N-(3-fluoro-4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629207

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883803) is propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c1.
What is the InChIKey of propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is RLJGEVPPOYBXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-4-10-33-26(32)19-6-5-7-20(12-19)28-22(30)13-29-15-27-24-23(25(29)31)21(14-34-24)18-9-8-16(2)17(3)11-18/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,28,30).
What are the key properties of propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 475.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).