4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide

C18H16N4O3S — CID 27565418

IUPAC4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1csc2c1CCCC2
InChIInChI=1S/C18H16N4O3S/c23-16-12-7-2-1-6-11(12)15(19-20-16)18(25)22-21-17(24)13-9-26-14-8-4-3-5-10(13)14/h1-2,6-7,9H,3-5,8H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyWLAQIFOCMKRIDE-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.94
Rot. Bonds2

About 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide

4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide (PubChem CID 27565418) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide
PubChem CID27565418
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1csc2c1CCCC2
InChIInChI=1S/C18H16N4O3S/c23-16-12-7-2-1-6-11(12)15(19-20-16)18(25)22-21-17(24)13-9-26-14-8-4-3-5-10(13)14/h1-2,6-7,9H,3-5,8H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyWLAQIFOCMKRIDE-UHFFFAOYSA-N
XLogP1.94
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide (CID 27565418) is 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1csc2c1CCCC2.
What is the InChIKey of 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
The InChIKey is WLAQIFOCMKRIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-16-12-7-2-1-6-11(12)15(19-20-16)18(25)22-21-17(24)13-9-26-14-8-4-3-5-10(13)14/h1-2,6-7,9H,3-5,8H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide has a molecular weight of 368.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 27565418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).