methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate

C19H21N3O3S — CID 4001786

IUPACmethyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NN=Cc1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C19H21N3O3S/c1-25-19(24)18-15(6-9-26-18)21-20-11-13-10-12-4-2-7-22-8-3-5-14(16(12)22)17(13)23/h6,9-11,21,23H,2-5,7-8H2,1H3
InChIKeyKTYSHFYZHYEUAY-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate

methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate (PubChem CID 4001786) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate
PubChem CID4001786
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NN=Cc1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C19H21N3O3S/c1-25-19(24)18-15(6-9-26-18)21-20-11-13-10-12-4-2-7-22-8-3-5-14(16(12)22)17(13)23/h6,9-11,21,23H,2-5,7-8H2,1H3
InChIKeyKTYSHFYZHYEUAY-UHFFFAOYSA-N
XLogP3.39
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate (CID 4001786) is methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate is COC(=O)c1sccc1NN=Cc1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate?
The InChIKey is KTYSHFYZHYEUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-19(24)18-15(6-9-26-18)21-20-11-13-10-12-4-2-7-22-8-3-5-14(16(12)22)17(13)23/h6,9-11,21,23H,2-5,7-8H2,1H3.
What are the key properties of methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate?
methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate is sourced from PubChem (CID 4001786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).