2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide

C18H17BrN4O4S — CID 46690765

IUPAC2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C18H17BrN4O4S/c1-11(27-13-4-2-3-12(19)9-13)16(25)22-21-15(24)5-7-23-10-20-17-14(18(23)26)6-8-28-17/h2-4,6,8-11H,5,7H2,1H3,(H,21,24)(H,22,25)
InChIKeyUNKGJBIKUISJBY-UHFFFAOYSA-N
MW465.33 g/mol
LogP2.23
Rot. Bonds6

About 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide

2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide (PubChem CID 46690765) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide
PubChem CID46690765
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C18H17BrN4O4S/c1-11(27-13-4-2-3-12(19)9-13)16(25)22-21-15(24)5-7-23-10-20-17-14(18(23)26)6-8-28-17/h2-4,6,8-11H,5,7H2,1H3,(H,21,24)(H,22,25)
InChIKeyUNKGJBIKUISJBY-UHFFFAOYSA-N
XLogP2.23
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-bromophenoxy)-N'-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]propanehydrazide
CID 9154984
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39467752
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide
CID 100757652
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695635
(2R)-2-(3-bromophenoxy)-N'-(3-pyridin-3-ylpropanoyl)propanehydrazide
CID 9154957
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide?
The IUPAC name of 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide (CID 46690765) is 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide.
What is the SMILES notation for 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide?
The canonical SMILES for 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide is CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide?
The InChIKey is UNKGJBIKUISJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c1-11(27-13-4-2-3-12(19)9-13)16(25)22-21-15(24)5-7-23-10-20-17-14(18(23)26)6-8-28-17/h2-4,6,8-11H,5,7H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide?
2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide has a molecular weight of 465.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide is sourced from PubChem (CID 46690765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).