N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide

C19H20N4O3S2 — CID 3167528

IUPACN'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C19H20N4O3S2/c1-11-4-6-14(7-5-11)26-8-15(24)22-23-16(25)9-27-18-17-12(2)13(3)28-19(17)21-10-20-18/h4-7,10H,8-9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyHHYQEKPYJPNNEQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.94
Rot. Bonds6

About N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide

N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide (PubChem CID 3167528) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
PubChem CID3167528
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
InChIInChI=1S/C19H20N4O3S2/c1-11-4-6-14(7-5-11)26-8-15(24)22-23-16(25)9-27-18-17-12(2)13(3)28-19(17)21-10-20-18/h4-7,10H,8-9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyHHYQEKPYJPNNEQ-UHFFFAOYSA-N
XLogP2.94
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.94
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 N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
The IUPAC name of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide (CID 3167528) is N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide.
What is the SMILES notation for N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
The canonical SMILES for N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide is Cc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1.
What is the InChIKey of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
The InChIKey is HHYQEKPYJPNNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-11-4-6-14(7-5-11)26-8-15(24)22-23-16(25)9-27-18-17-12(2)13(3)28-19(17)21-10-20-18/h4-7,10H,8-9H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide has a molecular weight of 416.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide is sourced from PubChem (CID 3167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).