ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate

C18H20N4O4S2 — CID 71166728

IUPACethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3cccs3)nc(NNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H20N4O4S2/c1-5-25-16(23)10-9-28-15-12(10)14(21-22-17(24)26-18(2,3)4)19-13(20-15)11-7-6-8-27-11/h6-9H,5H2,1-4H3,(H,22,24)(H,19,20,21)
InChIKeyCWFNRMLREBAFTI-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.45
Rot. Bonds5

About ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71166728) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID71166728
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Nameethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3cccs3)nc(NNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H20N4O4S2/c1-5-25-16(23)10-9-28-15-12(10)14(21-22-17(24)26-18(2,3)4)19-13(20-15)11-7-6-8-27-11/h6-9H,5H2,1-4H3,(H,22,24)(H,19,20,21)
InChIKeyCWFNRMLREBAFTI-UHFFFAOYSA-N
XLogP4.45
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate (CID 71166728) is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(-c3cccs3)nc(NNC(=O)OC(C)(C)C)c12.
What is the InChIKey of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is CWFNRMLREBAFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-5-25-16(23)10-9-28-15-12(10)14(21-22-17(24)26-18(2,3)4)19-13(20-15)11-7-6-8-27-11/h6-9H,5H2,1-4H3,(H,22,24)(H,19,20,21).
What are the key properties of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71166728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).