N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide

C15H18N4O4S — CID 160584969

IUPACN-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide
SMILESCCC(=O)NCCCSC1=CC(=O)c2n[nH]c(C(=O)NC)c2C1=O
InChIInChI=1S/C15H18N4O4S/c1-3-10(21)17-5-4-6-24-9-7-8(20)12-11(14(9)22)13(19-18-12)15(23)16-2/h7H,3-6H2,1-2H3,(H,16,23)(H,17,21)(H,18,19)
InChIKeyRCGUSXWDTSKCPL-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.68
Rot. Bonds7

About N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide

N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide (PubChem CID 160584969) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide
PubChem CID160584969
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC NameN-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide
SMILESCCC(=O)NCCCSC1=CC(=O)c2n[nH]c(C(=O)NC)c2C1=O
InChIInChI=1S/C15H18N4O4S/c1-3-10(21)17-5-4-6-24-9-7-8(20)12-11(14(9)22)13(19-18-12)15(23)16-2/h7H,3-6H2,1-2H3,(H,16,23)(H,17,21)(H,18,19)
InChIKeyRCGUSXWDTSKCPL-UHFFFAOYSA-N
XLogP0.68
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 123350962
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
CID 122659893
N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
CID 19079083
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
N-[3-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)amino]propyl]propanamide
CID 22343202
N-(4-methylpentyl)propanamide
CID 54140551
N-(3-hydroperoxypropyl)propanamide
CID 59935072
ethane;N-methyl-6-(propanoylamino)hexanamide
CID 145098119
N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42739368
N-(3-aminopropyl)propanamide
CID 21290277
11-(propanoylamino)undecanamide
CID 89244012

Frequently Asked Questions

What is the IUPAC name of N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide?
The IUPAC name of N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide (CID 160584969) is N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide.
What is the SMILES notation for N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide?
The canonical SMILES for N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide is CCC(=O)NCCCSC1=CC(=O)c2n[nH]c(C(=O)NC)c2C1=O.
What is the InChIKey of N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide?
The InChIKey is RCGUSXWDTSKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-3-10(21)17-5-4-6-24-9-7-8(20)12-11(14(9)22)13(19-18-12)15(23)16-2/h7H,3-6H2,1-2H3,(H,16,23)(H,17,21)(H,18,19).
What are the key properties of N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide?
N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide is sourced from PubChem (CID 160584969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).