4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide

C22H20N4O5S2 — CID 26784289

IUPAC4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1OC
InChIInChI=1S/C22H20N4O5S2/c1-3-31-15-7-6-13(9-16(15)30-2)20(28)25-24-18(27)10-26-12-23-21-19(22(26)29)14(11-33-21)17-5-4-8-32-17/h4-9,11-12H,3,10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyPKNRYGZVTVNDMT-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.06
Rot. Bonds7

About 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide

4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide (PubChem CID 26784289) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide
PubChem CID26784289
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Name4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1OC
InChIInChI=1S/C22H20N4O5S2/c1-3-31-15-7-6-13(9-16(15)30-2)20(28)25-24-18(27)10-26-12-23-21-19(22(26)29)14(11-33-21)17-5-4-8-32-17/h4-9,11-12H,3,10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyPKNRYGZVTVNDMT-UHFFFAOYSA-N
XLogP3.06
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-pentan-3-ylacetamide
CID 24680950
(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55391128
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide
CID 55439904
4-oxo-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3H-phthalazine-1-carbohydrazide
CID 27565761
N-(3-ethylpent-1-yn-3-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18165924
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794
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
N-(2-ethylhexyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 46550345
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
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17458107

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide?
The IUPAC name of 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide (CID 26784289) is 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide.
What is the SMILES notation for 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide?
The canonical SMILES for 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide is CCOc1ccc(C(=O)NNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1OC.
What is the InChIKey of 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide?
The InChIKey is PKNRYGZVTVNDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-3-31-15-7-6-13(9-16(15)30-2)20(28)25-24-18(27)10-26-12-23-21-19(22(26)29)14(11-33-21)17-5-4-8-32-17/h4-9,11-12H,3,10H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide?
4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide has a molecular weight of 484.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide is sourced from PubChem (CID 26784289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).