4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide

C21H14N6O4S2 — CID 27565761

IUPAC4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H14N6O4S2/c28-15(23-26-19(30)17-11-4-1-2-5-12(11)18(29)25-24-17)8-27-10-22-20-16(21(27)31)13(9-33-20)14-6-3-7-32-14/h1-7,9-10H,8H2,(H,23,28)(H,25,29)(H,26,30)
InChIKeyYUZROECUHAUHQT-UHFFFAOYSA-N
MW478.52 g/mol
LogP1.88
Rot. Bonds4

About 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide

4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide (PubChem CID 27565761) has the molecular formula C21H14N6O4S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide
PubChem CID27565761
Molecular FormulaC21H14N6O4S2
Molecular Weight478.52 g/mol
Exact Mass478.05
IUPAC Name4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H14N6O4S2/c28-15(23-26-19(30)17-11-4-1-2-5-12(11)18(29)25-24-17)8-27-10-22-20-16(21(27)31)13(9-33-20)14-6-3-7-32-14/h1-7,9-10H,8H2,(H,23,28)(H,25,29)(H,26,30)
InChIKeyYUZROECUHAUHQT-UHFFFAOYSA-N
XLogP1.88
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 52719526
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(phenylcarbamoyl)acetamide
CID 53497696
N-(2-chlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30266765
4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide
CID 26784289
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 56536024
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828
2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide
CID 55439904
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17455120
N-(1H-indazol-5-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55517371

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide (CID 27565761) is 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide?
The InChIKey is YUZROECUHAUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4S2/c28-15(23-26-19(30)17-11-4-1-2-5-12(11)18(29)25-24-17)8-27-10-22-20-16(21(27)31)13(9-33-20)14-6-3-7-32-14/h1-7,9-10H,8H2,(H,23,28)(H,25,29)(H,26,30).
What are the key properties of 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide?
4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide has a molecular weight of 478.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 27565761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).