3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide

C14H12N4O2S — CID 63577338

IUPAC3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide
SMILESNNC(=O)c1cccc(Cn2cnc3sccc3c2=O)c1
InChIInChI=1S/C14H12N4O2S/c15-17-12(19)10-3-1-2-9(6-10)7-18-8-16-13-11(14(18)20)4-5-21-13/h1-6,8H,7,15H2,(H,17,19)
InChIKeyZWFHKAYSSCXCTP-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.11
Rot. Bonds3

About 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide

3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide (PubChem CID 63577338) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide
PubChem CID63577338
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide
SMILESNNC(=O)c1cccc(Cn2cnc3sccc3c2=O)c1
InChIInChI=1S/C14H12N4O2S/c15-17-12(19)10-3-1-2-9(6-10)7-18-8-16-13-11(14(18)20)4-5-21-13/h1-6,8H,7,15H2,(H,17,19)
InChIKeyZWFHKAYSSCXCTP-UHFFFAOYSA-N
XLogP1.11
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide?
The IUPAC name of 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide (CID 63577338) is 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide?
The canonical SMILES for 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide is NNC(=O)c1cccc(Cn2cnc3sccc3c2=O)c1.
What is the InChIKey of 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide?
The InChIKey is ZWFHKAYSSCXCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-17-12(19)10-3-1-2-9(6-10)7-18-8-16-13-11(14(18)20)4-5-21-13/h1-6,8H,7,15H2,(H,17,19).
What are the key properties of 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide?
3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide has a molecular weight of 300.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide is sourced from PubChem (CID 63577338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).