5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide

C18H18N4O4S — CID 123350962

IUPAC5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
SMILESCOCNCCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1=O
InChIInChI=1S/C18H18N4O4S/c1-26-10-19-7-8-27-13-9-12(23)15-14(17(13)24)16(22-21-15)18(25)20-11-5-3-2-4-6-11/h2-6,9,19H,7-8,10H2,1H3,(H,20,25)(H,21,22)
InChIKeyGDYZDVAVMUYEPR-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.85
Rot. Bonds8

About 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide

5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide (PubChem CID 123350962) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
PubChem CID123350962
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
SMILESCOCNCCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1=O
InChIInChI=1S/C18H18N4O4S/c1-26-10-19-7-8-27-13-9-12(23)15-14(17(13)24)16(22-21-15)18(25)20-11-5-3-2-4-6-11/h2-6,9,19H,7-8,10H2,1H3,(H,20,25)(H,21,22)
InChIKeyGDYZDVAVMUYEPR-UHFFFAOYSA-N
XLogP1.85
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 122659834
4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
CID 123306918
5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659863
3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
CID 123781585
5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659858
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
CID 122659893
methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate
CID 137078288
methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
CID 123344818
N-(4-methylphenyl)-3-phenyl-4-phenylsulfanyl-1H-pyrazole-5-carboxamide
CID 46849030
4-bromo-N-[4-(methanesulfonamido)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 60590416
N-phenyl-4-(propan-2-ylsulfonylamino)-1H-pyrazole-5-carboxamide
CID 69379442
4-[(2-methoxyacetyl)amino]-N-phenylbenzamide
CID 138999243

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
The IUPAC name of 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide (CID 123350962) is 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide.
What is the SMILES notation for 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
The canonical SMILES for 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide is COCNCCSC1=CC(=O)c2n[nH]c(C(=O)Nc3ccccc3)c2C1=O.
What is the InChIKey of 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
The InChIKey is GDYZDVAVMUYEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-26-10-19-7-8-27-13-9-12(23)15-14(17(13)24)16(22-21-15)18(25)20-11-5-3-2-4-6-11/h2-6,9,19H,7-8,10H2,1H3,(H,20,25)(H,21,22).
What are the key properties of 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide?
5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide is sourced from PubChem (CID 123350962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).