4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid

C19H18N4O6S — CID 123306918

IUPAC4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
SMILESO=C(NCCOCCSC1=CC(=O)c2n[nH]c(C(=O)O)c2C1=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O6S/c24-12-10-13(17(25)14-15(12)22-23-16(14)18(26)27)30-9-8-29-7-6-20-19(28)21-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,22,23)(H,26,27)(H2,20,21,28)
InChIKeyMTKOZUFHQPBUJP-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.94
Rot. Bonds9

About 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid

4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid (PubChem CID 123306918) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
PubChem CID123306918
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
SMILESO=C(NCCOCCSC1=CC(=O)c2n[nH]c(C(=O)O)c2C1=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O6S/c24-12-10-13(17(25)14-15(12)22-23-16(14)18(26)27)30-9-8-29-7-6-20-19(28)21-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,22,23)(H,26,27)(H2,20,21,28)
InChIKeyMTKOZUFHQPBUJP-UHFFFAOYSA-N
XLogP1.94
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.94
H-Bond Donors ≤ 54
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'}

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Related Compounds

5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 123350962
5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 122659834
1-[2-[2-(diethylamino)ethoxy]ethyl]-3-phenylurea
CID 110425086
1-phenyl-3-(2-phenylmethoxyethyl)urea
CID 56923115
3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
CID 123781585
methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate
CID 137078288
5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659863
methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
CID 123344818
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
CID 122659893
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712
2-[2-[(4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463530

Frequently Asked Questions

What is the IUPAC name of 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid?
The IUPAC name of 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid (CID 123306918) is 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid.
What is the SMILES notation for 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid?
The canonical SMILES for 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid is O=C(NCCOCCSC1=CC(=O)c2n[nH]c(C(=O)O)c2C1=O)Nc1ccccc1.
What is the InChIKey of 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid?
The InChIKey is MTKOZUFHQPBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c24-12-10-13(17(25)14-15(12)22-23-16(14)18(26)27)30-9-8-29-7-6-20-19(28)21-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,22,23)(H,26,27)(H2,20,21,28).
What are the key properties of 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid?
4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid is sourced from PubChem (CID 123306918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).