8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide

C18H15N3O3S — CID 59089023

IUPAC8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
SMILESCn1ncc2c1-c1c(Oc3ccc(C=O)cc3)sc(C(N)=O)c1CC2
InChIInChI=1S/C18H15N3O3S/c1-21-15-11(8-20-21)4-7-13-14(15)18(25-16(13)17(19)23)24-12-5-2-10(9-22)3-6-12/h2-3,5-6,8-9H,4,7H2,1H3,(H2,19,23)
InChIKeyVMAQVRIMMDGWLW-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.95
Rot. Bonds4

About 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide

8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide (PubChem CID 59089023) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide.

Molecular Properties

Compound Name8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
PubChem CID59089023
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
SMILESCn1ncc2c1-c1c(Oc3ccc(C=O)cc3)sc(C(N)=O)c1CC2
InChIInChI=1S/C18H15N3O3S/c1-21-15-11(8-20-21)4-7-13-14(15)18(25-16(13)17(19)23)24-12-5-2-10(9-22)3-6-12/h2-3,5-6,8-9H,4,7H2,1H3,(H2,19,23)
InChIKeyVMAQVRIMMDGWLW-UHFFFAOYSA-N
XLogP2.95
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
The IUPAC name of 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide (CID 59089023) is 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide.
What is the SMILES notation for 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
The canonical SMILES for 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide is Cn1ncc2c1-c1c(Oc3ccc(C=O)cc3)sc(C(N)=O)c1CC2.
What is the InChIKey of 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
The InChIKey is VMAQVRIMMDGWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-21-15-11(8-20-21)4-7-13-14(15)18(25-16(13)17(19)23)24-12-5-2-10(9-22)3-6-12/h2-3,5-6,8-9H,4,7H2,1H3,(H2,19,23).
What are the key properties of 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide?
8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide is sourced from PubChem (CID 59089023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).