[(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone

C32H25N3OS2 — CID 129379237

IUPAC[(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1
InChIInChI=1S/C32H25N3OS2/c36-32(26-20-28(21-9-2-1-3-10-21)33-27-15-5-4-13-24(26)27)35-31(29-16-8-18-38-29)25-14-6-11-22(30(25)34-35)19-23-12-7-17-37-23/h1-5,7-10,12-13,15-20,25,31H,6,11,14H2/b22-19+/t25-,31-/m0/s1
InChIKeyHVGGYLHLJPRFAX-GMRSJOOMSA-N
MW531.71 g/mol
LogP8.46
Rot. Bonds4

About [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone

[(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone (PubChem CID 129379237) has the molecular formula C32H25N3OS2 and a molecular weight of 531.71 g/mol. Its IUPAC name is [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
PubChem CID129379237
Molecular FormulaC32H25N3OS2
Molecular Weight531.71 g/mol
Exact Mass531.14
IUPAC Name[(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1
InChIInChI=1S/C32H25N3OS2/c36-32(26-20-28(21-9-2-1-3-10-21)33-27-15-5-4-13-24(26)27)35-31(29-16-8-18-38-29)25-14-6-11-22(30(25)34-35)19-23-12-7-17-37-23/h1-5,7-10,12-13,15-20,25,31H,6,11,14H2/b22-19+/t25-,31-/m0/s1
InChIKeyHVGGYLHLJPRFAX-GMRSJOOMSA-N
XLogP8.46
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone with MolForge

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Related Compounds

4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid
CID 6532936
(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 3359079
1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 100863128
1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 26857347
[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 91659329
2-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6377517
[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 3906879
[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 3438359
1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 99100066
[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 100851317
N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 45032175
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 84582782

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
The IUPAC name of [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone (CID 129379237) is [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone.
What is the SMILES notation for [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
The canonical SMILES for [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone is O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1.
What is the InChIKey of [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
The InChIKey is HVGGYLHLJPRFAX-GMRSJOOMSA-N. The full InChI is InChI=1S/C32H25N3OS2/c36-32(26-20-28(21-9-2-1-3-10-21)33-27-15-5-4-13-24(26)27)35-31(29-16-8-18-38-29)25-14-6-11-22(30(25)34-35)19-23-12-7-17-37-23/h1-5,7-10,12-13,15-20,25,31H,6,11,14H2/b22-19+/t25-,31-/m0/s1.
What are the key properties of [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone?
[(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone has a molecular weight of 531.71 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 129379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).