(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C15H11BrN2O3S — CID 24592470

IUPAC(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(CCn1cnc2sccc2c1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O3S/c16-10-1-3-11(4-2-10)21-13(19)5-7-18-9-17-14-12(15(18)20)6-8-22-14/h1-4,6,8-9H,5,7H2
InChIKeyRNKMEWCDWSYQMG-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.22
Rot. Bonds4

About (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 24592470) has the molecular formula C15H11BrN2O3S and a molecular weight of 379.24 g/mol. Its IUPAC name is (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID24592470
Molecular FormulaC15H11BrN2O3S
Molecular Weight379.24 g/mol
Exact Mass377.97
IUPAC Name(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(CCn1cnc2sccc2c1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O3S/c16-10-1-3-11(4-2-10)21-13(19)5-7-18-9-17-14-12(15(18)20)6-8-22-14/h1-4,6,8-9H,5,7H2
InChIKeyRNKMEWCDWSYQMG-UHFFFAOYSA-N
XLogP3.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594757
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695638
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695768
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695665
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide
CID 46690765
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29467754

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 24592470) is (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is O=C(CCn1cnc2sccc2c1=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is RNKMEWCDWSYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S/c16-10-1-3-11(4-2-10)21-13(19)5-7-18-9-17-14-12(15(18)20)6-8-22-14/h1-4,6,8-9H,5,7H2.
What are the key properties of (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 379.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 24592470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).