ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate

C19H19N2O3S+ — CID 142089073

IUPACethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(C)cc2)c2c1CCC1=C2[NH2+]N=C1
InChIInChI=1S/C19H18N2O3S/c1-3-23-18(22)17-14-9-6-12-10-20-21-16(12)15(14)19(25-17)24-13-7-4-11(2)5-8-13/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,21)/p+1
InChIKeyBSQOSZHPESVHLP-UHFFFAOYSA-O
MW355.44 g/mol
LogP3.25
Rot. Bonds4

About ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate

ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate (PubChem CID 142089073) has the molecular formula C19H19N2O3S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate
PubChem CID142089073
Molecular FormulaC19H19N2O3S+
Molecular Weight355.44 g/mol
Exact Mass355.11
IUPAC Nameethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(C)cc2)c2c1CCC1=C2[NH2+]N=C1
InChIInChI=1S/C19H18N2O3S/c1-3-23-18(22)17-14-9-6-12-10-20-21-16(12)15(14)19(25-17)24-13-7-4-11(2)5-8-13/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,21)/p+1
InChIKeyBSQOSZHPESVHLP-UHFFFAOYSA-O
XLogP3.25
TPSA64.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate?
The IUPAC name of ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate (CID 142089073) is ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate.
What is the SMILES notation for ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate?
The canonical SMILES for ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate is CCOC(=O)c1sc(Oc2ccc(C)cc2)c2c1CCC1=C2[NH2+]N=C1.
What is the InChIKey of ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate?
The InChIKey is BSQOSZHPESVHLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O3S/c1-3-23-18(22)17-14-9-6-12-10-20-21-16(12)15(14)19(25-17)24-13-7-4-11(2)5-8-13/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,21)/p+1.
What are the key properties of ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate?
ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate is sourced from PubChem (CID 142089073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).