2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide

C22H21N5O3S2 — CID 55439904

IUPAC2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(C)c1
InChIInChI=1S/C22H21N5O3S2/c1-13-5-6-16(14(2)8-13)23-9-18(28)25-26-19(29)10-27-12-24-21-20(22(27)30)15(11-32-21)17-4-3-7-31-17/h3-8,11-12,23H,9-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKRNDPSDLXGHESM-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.06
Rot. Bonds6

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

2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide (PubChem CID 55439904) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide
PubChem CID55439904
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(C)c1
InChIInChI=1S/C22H21N5O3S2/c1-13-5-6-16(14(2)8-13)23-9-18(28)25-26-19(29)10-27-12-24-21-20(22(27)30)15(11-32-21)17-4-3-7-31-17/h3-8,11-12,23H,9-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKRNDPSDLXGHESM-UHFFFAOYSA-N
XLogP3.06
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794
N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55613603
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-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
N-(3-ethylpent-1-yn-3-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18165924
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119605497
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide?
The IUPAC name of 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide (CID 55439904) is 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide.
What is the SMILES notation for 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide?
The canonical SMILES for 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide is Cc1ccc(NCC(=O)NNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide?
The InChIKey is KRNDPSDLXGHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-13-5-6-16(14(2)8-13)23-9-18(28)25-26-19(29)10-27-12-24-21-20(22(27)30)15(11-32-21)17-4-3-7-31-17/h3-8,11-12,23H,9-10H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide?
2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide has a molecular weight of 467.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]acetohydrazide is sourced from PubChem (CID 55439904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).