2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H18N4O2S — CID 746518

IUPAC2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C17H18N4O2S/c1-23-11-8-6-10(7-9-11)21-16(22)14-12-4-2-3-5-13(12)24-15(14)19-17(21)20-18/h6-9H,2-5,18H2,1H3,(H,19,20)
InChIKeyFKGXJYWPEIVGRJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.62
Rot. Bonds3

About 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 746518) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID746518
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C17H18N4O2S/c1-23-11-8-6-10(7-9-11)21-16(22)14-12-4-2-3-5-13(12)24-15(14)19-17(21)20-18/h6-9H,2-5,18H2,1H3,(H,19,20)
InChIKeyFKGXJYWPEIVGRJ-UHFFFAOYSA-N
XLogP2.62
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 746518) is 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FKGXJYWPEIVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-23-11-8-6-10(7-9-11)21-16(22)14-12-4-2-3-5-13(12)24-15(14)19-17(21)20-18/h6-9H,2-5,18H2,1H3,(H,19,20).
What are the key properties of 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 746518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).