2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide

C20H22N4O3S2 — CID 3167532

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H22N4O3S2/c1-11-5-7-15(8-6-11)27-9-16(25)23-24-18(26)14(4)29-20-17-12(2)13(3)28-19(17)21-10-22-20/h5-8,10,14H,9H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyHJMFRQQYJZFZGD-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.32
Rot. Bonds6

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide (PubChem CID 3167532) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
PubChem CID3167532
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H22N4O3S2/c1-11-5-7-15(8-6-11)27-9-16(25)23-24-18(26)14(4)29-20-17-12(2)13(3)28-19(17)21-10-22-20/h5-8,10,14H,9H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyHJMFRQQYJZFZGD-UHFFFAOYSA-N
XLogP3.32
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide (CID 3167532) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide is Cc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide?
The InChIKey is HJMFRQQYJZFZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-11-5-7-15(8-6-11)27-9-16(25)23-24-18(26)14(4)29-20-17-12(2)13(3)28-19(17)21-10-22-20/h5-8,10,14H,9H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide has a molecular weight of 430.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide is sourced from PubChem (CID 3167532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).