N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C22H16N6O5S — CID 3831131

IUPACN-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESO=C(NC(C(=O)NN=Cc1ccc([N+](=O)[O-])s1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N6O5S/c29-20(13-6-2-1-3-7-13)24-19(18-15-8-4-5-9-16(15)21(30)27-25-18)22(31)26-23-12-14-10-11-17(34-14)28(32)33/h1-12,19H,(H,24,29)(H,26,31)(H,27,30)
InChIKeyXJCWFBSZZAXUOH-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.51
Rot. Bonds7

About N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 3831131) has the molecular formula C22H16N6O5S and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID3831131
Molecular FormulaC22H16N6O5S
Molecular Weight476.47 g/mol
Exact Mass476.09
IUPAC NameN-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESO=C(NC(C(=O)NN=Cc1ccc([N+](=O)[O-])s1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N6O5S/c29-20(13-6-2-1-3-7-13)24-19(18-15-8-4-5-9-16(15)21(30)27-25-18)22(31)26-23-12-14-10-11-17(34-14)28(32)33/h1-12,19H,(H,24,29)(H,26,31)(H,27,30)
InChIKeyXJCWFBSZZAXUOH-UHFFFAOYSA-N
XLogP2.51
TPSA159.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 3831131) is N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(NC(C(=O)NN=Cc1ccc([N+](=O)[O-])s1)c1n[nH]c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is XJCWFBSZZAXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O5S/c29-20(13-6-2-1-3-7-13)24-19(18-15-8-4-5-9-16(15)21(30)27-25-18)22(31)26-23-12-14-10-11-17(34-14)28(32)33/h1-12,19H,(H,24,29)(H,26,31)(H,27,30).
What are the key properties of N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 476.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 3831131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).