N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide

C16H14ClN3O3S — CID 3898788

IUPACN'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide
SMILESCc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O
InChIInChI=1S/C16H14ClN3O3S/c1-9-10(17)4-2-5-12(9)20-14(21)8-11(16(20)23)18-19-15(22)13-6-3-7-24-13/h2-7,11,18H,8H2,1H3,(H,19,22)
InChIKeySCEQOGHDVMFYRW-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.28
Rot. Bonds4

About N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide

N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide (PubChem CID 3898788) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide
PubChem CID3898788
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC NameN'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide
SMILESCc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O
InChIInChI=1S/C16H14ClN3O3S/c1-9-10(17)4-2-5-12(9)20-14(21)8-11(16(20)23)18-19-15(22)13-6-3-7-24-13/h2-7,11,18H,8H2,1H3,(H,19,22)
InChIKeySCEQOGHDVMFYRW-UHFFFAOYSA-N
XLogP2.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide (CID 3898788) is N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide is Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O.
What is the InChIKey of N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide?
The InChIKey is SCEQOGHDVMFYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-9-10(17)4-2-5-12(9)20-14(21)8-11(16(20)23)18-19-15(22)13-6-3-7-24-13/h2-7,11,18H,8H2,1H3,(H,19,22).
What are the key properties of N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide?
N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide has a molecular weight of 363.83 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carbohydrazide is sourced from PubChem (CID 3898788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).