2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid

C19H20N3O5PS — CID 59089007

IUPAC2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid
SMILESCn1ncc2c1-c1c(Oc3ccc(CCP(=O)(O)O)cc3)sc(C(N)=O)c1CC2
InChIInChI=1S/C19H20N3O5PS/c1-22-16-12(10-21-22)4-7-14-15(16)19(29-17(14)18(20)23)27-13-5-2-11(3-6-13)8-9-28(24,25)26/h2-3,5-6,10H,4,7-9H2,1H3,(H2,20,23)(H2,24,25,26)
InChIKeyMLKQMBPFMWMSKH-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.86
Rot. Bonds6

About 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid

2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid (PubChem CID 59089007) has the molecular formula C19H20N3O5PS and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid
PubChem CID59089007
Molecular FormulaC19H20N3O5PS
Molecular Weight433.43 g/mol
Exact Mass433.09
IUPAC Name2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid
SMILESCn1ncc2c1-c1c(Oc3ccc(CCP(=O)(O)O)cc3)sc(C(N)=O)c1CC2
InChIInChI=1S/C19H20N3O5PS/c1-22-16-12(10-21-22)4-7-14-15(16)19(29-17(14)18(20)23)27-13-5-2-11(3-6-13)8-9-28(24,25)26/h2-3,5-6,10H,4,7-9H2,1H3,(H2,20,23)(H2,24,25,26)
InChIKeyMLKQMBPFMWMSKH-UHFFFAOYSA-N
XLogP2.86
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid (CID 59089007) is 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid is Cn1ncc2c1-c1c(Oc3ccc(CCP(=O)(O)O)cc3)sc(C(N)=O)c1CC2.
What is the InChIKey of 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid?
The InChIKey is MLKQMBPFMWMSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O5PS/c1-22-16-12(10-21-22)4-7-14-15(16)19(29-17(14)18(20)23)27-13-5-2-11(3-6-13)8-9-28(24,25)26/h2-3,5-6,10H,4,7-9H2,1H3,(H2,20,23)(H2,24,25,26).
What are the key properties of 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid?
2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid has a molecular weight of 433.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid is sourced from PubChem (CID 59089007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).