N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide

C20H15ClN4O3S — CID 27563829

IUPACN'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H15ClN4O3S/c1-2-25-20(28)12-8-4-3-7-11(12)16(24-25)18(26)22-23-19(27)17-15(21)13-9-5-6-10-14(13)29-17/h3-10H,2H2,1H3,(H,22,26)(H,23,27)
InChIKeyGGTWJYGEUPVTIP-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.36
Rot. Bonds3

About N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 27563829) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID27563829
Molecular FormulaC20H15ClN4O3S
Molecular Weight426.89 g/mol
Exact Mass426.06
IUPAC NameN'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H15ClN4O3S/c1-2-25-20(28)12-8-4-3-7-11(12)16(24-25)18(26)22-23-19(27)17-15(21)13-9-5-6-10-14(13)29-17/h3-10H,2H2,1H3,(H,22,26)(H,23,27)
InChIKeyGGTWJYGEUPVTIP-UHFFFAOYSA-N
XLogP3.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 26771539
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 27564090
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 18227296
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 5079881
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 38846134
N'-[2-(2,4-dichlorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806048
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 27563829) is N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)c2ccccc2c1=O.
What is the InChIKey of N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is GGTWJYGEUPVTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c1-2-25-20(28)12-8-4-3-7-11(12)16(24-25)18(26)22-23-19(27)17-15(21)13-9-5-6-10-14(13)29-17/h3-10H,2H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 426.89 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 27563829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).