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

C25H22FN3O4S — CID 40883533

IUPACpropyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)cc1
InChIInChI=1S/C25H22FN3O4S/c1-3-12-33-25(32)17-6-10-19(11-7-17)28-20(30)13-29-14-27-23-22(24(29)31)21(15(2)34-23)16-4-8-18(26)9-5-16/h4-11,14H,3,12-13H2,1-2H3,(H,28,30)
InChIKeySKIWRGRUNOQCNB-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.78
Rot. Bonds7

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

propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883533) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883533
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Namepropyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)cc1
InChIInChI=1S/C25H22FN3O4S/c1-3-12-33-25(32)17-6-10-19(11-7-17)28-20(30)13-29-14-27-23-22(24(29)31)21(15(2)34-23)16-4-8-18(26)9-5-16/h4-11,14H,3,12-13H2,1-2H3,(H,28,30)
InChIKeySKIWRGRUNOQCNB-UHFFFAOYSA-N
XLogP4.78
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883479
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40913662
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824567
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
2-methylpropyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883524
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883516
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883533) is propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)cc1.
What is the InChIKey of propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is SKIWRGRUNOQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-3-12-33-25(32)17-6-10-19(11-7-17)28-20(30)13-29-14-27-23-22(24(29)31)21(15(2)34-23)16-4-8-18(26)9-5-16/h4-11,14H,3,12-13H2,1-2H3,(H,28,30).
What are the key properties of propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 479.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).