propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

C20H21BrN2O3S — CID 4625080

IUPACpropyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCCOC(=O)C(CC)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C20H21BrN2O3S/c1-4-10-26-20(25)15(5-2)23-11-22-18-17(19(23)24)16(12(3)27-18)13-6-8-14(21)9-7-13/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyOXZWCAVAMVZIJL-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.10
Rot. Bonds6

About propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 4625080) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namepropyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID4625080
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Namepropyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCCOC(=O)C(CC)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C20H21BrN2O3S/c1-4-10-26-20(25)15(5-2)23-11-22-18-17(19(23)24)16(12(3)27-18)13-6-8-14(21)9-7-13/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyOXZWCAVAMVZIJL-UHFFFAOYSA-N
XLogP5.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate with MolForge

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Related Compounds

(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 2239533
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669
propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 4625080) is propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CCCOC(=O)C(CC)n1cnc2sc(C)c(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is OXZWCAVAMVZIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-4-10-26-20(25)15(5-2)23-11-22-18-17(19(23)24)16(12(3)27-18)13-6-8-14(21)9-7-13/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 449.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 4625080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).