2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C24H24N4O3S — CID 23791731

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCc1cc(C)nc(SCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)n1
InChIInChI=1S/C24H24N4O3S/c1-15-12-16(2)26-24(25-15)32-14-21(29)28-23(20-9-5-11-31-20)19-8-3-6-17(22(19)27-28)13-18-7-4-10-30-18/h4-5,7,9-13,19,23H,3,6,8,14H2,1-2H3
InChIKeyIWEQHCCURZOIBT-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.19
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 23791731) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID23791731
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCc1cc(C)nc(SCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)n1
InChIInChI=1S/C24H24N4O3S/c1-15-12-16(2)26-24(25-15)32-14-21(29)28-23(20-9-5-11-31-20)19-8-3-6-17(22(19)27-28)13-18-7-4-10-30-18/h4-5,7,9-13,19,23H,3,6,8,14H2,1-2H3
InChIKeyIWEQHCCURZOIBT-UHFFFAOYSA-N
XLogP5.19
TPSA84.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 23791731) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is Cc1cc(C)nc(SCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is IWEQHCCURZOIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-12-16(2)26-24(25-15)32-14-21(29)28-23(20-9-5-11-31-20)19-8-3-6-17(22(19)27-28)13-18-7-4-10-30-18/h4-5,7,9-13,19,23H,3,6,8,14H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 448.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 23791731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).