N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide

C18H11ClN4O3S — CID 18227296

IUPACN'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H11ClN4O3S/c19-13-11-7-3-4-8-12(11)27-15(13)18(26)23-22-17(25)14-9-5-1-2-6-10(9)16(24)21-20-14/h1-8H,(H,21,24)(H,22,25)(H,23,26)
InChIKeyPPZVCHCVZYGFTG-UHFFFAOYSA-N
MW398.83 g/mol
LogP2.87
Rot. Bonds2

About N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide

N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 18227296) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID18227296
Molecular FormulaC18H11ClN4O3S
Molecular Weight398.83 g/mol
Exact Mass398.02
IUPAC NameN'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H11ClN4O3S/c19-13-11-7-3-4-8-12(11)27-15(13)18(26)23-22-17(25)14-9-5-1-2-6-10(9)16(24)21-20-14/h1-8H,(H,21,24)(H,22,25)(H,23,26)
InChIKeyPPZVCHCVZYGFTG-UHFFFAOYSA-N
XLogP2.87
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 52.87
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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Related Compounds

N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
2-(4-fluorophenyl)-4-methyl-N'-(4-oxo-3H-phthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 24514494
N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907329
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
4-oxo-N'-(2-phenylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 27565264
4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2803219
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
N'-(3-chloro-1-benzothiophene-2-carbonyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
CID 3136982
N'-[2-(2,4-dichlorophenyl)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907375
4-oxo-N'-(2,3,4,5,6-pentafluorophenyl)-3H-phthalazine-1-carbohydrazide
CID 17435460
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide (CID 18227296) is N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1sc2ccccc2c1Cl.
What is the InChIKey of N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is PPZVCHCVZYGFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-13-11-7-3-4-8-12(11)27-15(13)18(26)23-22-17(25)14-9-5-1-2-6-10(9)16(24)21-20-14/h1-8H,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 398.83 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 18227296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).