1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

C22H22N4O3S — CID 6223813

IUPAC1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C22H22N4O3S/c1-25-10-9-23-22(25)30-14-19(27)26-21(18-8-4-12-29-18)17-7-2-5-15(20(17)24-26)13-16-6-3-11-28-16/h3-4,6,8-13,17,21H,2,5,7,14H2,1H3/b15-13+
InChIKeySOZAHZGXGPQMLJ-FYWRMAATSA-N
MW422.51 g/mol
LogP4.52
Rot. Bonds5

About 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 6223813) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID6223813
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C22H22N4O3S/c1-25-10-9-23-22(25)30-14-19(27)26-21(18-8-4-12-29-18)17-7-2-5-15(20(17)24-26)13-16-6-3-11-28-16/h3-4,6,8-13,17,21H,2,5,7,14H2,1H3/b15-13+
InChIKeySOZAHZGXGPQMLJ-FYWRMAATSA-N
XLogP4.52
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 6223813) is 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1.
What is the InChIKey of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is SOZAHZGXGPQMLJ-FYWRMAATSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-10-9-23-22(25)30-14-19(27)26-21(18-8-4-12-29-18)17-7-2-5-15(20(17)24-26)13-16-6-3-11-28-16/h3-4,6,8-13,17,21H,2,5,7,14H2,1H3/b15-13+.
What are the key properties of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 422.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 6223813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).