3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C18H18N4O2S — CID 9150107

IUPAC3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C(/C)c2ccc(C)s2)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O2S/c1-4-22-18(24)14-8-6-5-7-13(14)16(21-22)17(23)20-19-12(3)15-10-9-11(2)25-15/h5-10H,4H2,1-3H3,(H,20,23)/b19-12-
InChIKeyQMPDNZFRYWOADW-UNOMPAQXSA-N
MW354.44 g/mol
LogP2.94
Rot. Bonds4

About 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9150107) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9150107
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C(/C)c2ccc(C)s2)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O2S/c1-4-22-18(24)14-8-6-5-7-13(14)16(21-22)17(23)20-19-12(3)15-10-9-11(2)25-15/h5-10H,4H2,1-3H3,(H,20,23)/b19-12-
InChIKeyQMPDNZFRYWOADW-UNOMPAQXSA-N
XLogP2.94
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9151712
3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9152725
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 46804448
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466306
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 9150107) is 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C(/C)c2ccc(C)s2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is QMPDNZFRYWOADW-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-4-22-18(24)14-8-6-5-7-13(14)16(21-22)17(23)20-19-12(3)15-10-9-11(2)25-15/h5-10H,4H2,1-3H3,(H,20,23)/b19-12-.
What are the key properties of 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9150107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).