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

C26H25N3O6S — CID 40883792

IUPACpropyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)c1
InChIInChI=1S/C26H25N3O6S/c1-4-10-35-26(32)17-6-5-7-18(11-17)28-22(30)13-29-15-27-24-23(25(29)31)19(14-36-24)16-8-9-20(33-2)21(12-16)34-3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,28,30)
InChIKeyANHIDBGSVARWOP-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.35
Rot. Bonds9

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

propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883792) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883792
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Namepropyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)c1
InChIInChI=1S/C26H25N3O6S/c1-4-10-35-26(32)17-6-5-7-18(11-17)28-22(30)13-29-15-27-24-23(25(29)31)19(14-36-24)16-8-9-20(33-2)21(12-16)34-3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,28,30)
InChIKeyANHIDBGSVARWOP-UHFFFAOYSA-N
XLogP4.35
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-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-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883803
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 110659856
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40862675
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 40883355
propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883667
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
N-(3-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595307
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883792) is propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)c1.
What is the InChIKey of propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is ANHIDBGSVARWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-4-10-35-26(32)17-6-5-7-18(11-17)28-22(30)13-29-15-27-24-23(25(29)31)19(14-36-24)16-8-9-20(33-2)21(12-16)34-3/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-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 507.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).