N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C21H16BrN3O3S — CID 24594960

IUPACN-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrN3O3S/c22-14-1-5-16(6-2-14)28-17-7-3-15(4-8-17)24-19(26)9-11-25-13-23-20-18(21(25)27)10-12-29-20/h1-8,10,12-13H,9,11H2,(H,24,26)
InChIKeyUFWRZXMBYCTWIL-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.04
Rot. Bonds6

About N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 24594960) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID24594960
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC NameN-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrN3O3S/c22-14-1-5-16(6-2-14)28-17-7-3-15(4-8-17)24-19(26)9-11-25-13-23-20-18(21(25)27)10-12-29-20/h1-8,10,12-13H,9,11H2,(H,24,26)
InChIKeyUFWRZXMBYCTWIL-UHFFFAOYSA-N
XLogP5.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
N-[4-(4-methylphenoxy)phenyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083982
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
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-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695665
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 43039485
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 24594960) is N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is UFWRZXMBYCTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c22-14-1-5-16(6-2-14)28-17-7-3-15(4-8-17)24-19(26)9-11-25-13-23-20-18(21(25)27)10-12-29-20/h1-8,10,12-13H,9,11H2,(H,24,26).
What are the key properties of N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 470.35 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 24594960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).