[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

C28H30N2O4S2 — CID 100851317

IUPAC[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
SMILESO=C(OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C28H30N2O4S2/c31-24(16-34-28(33)20-13-18-6-1-7-19(14-20)27(18)32)30-26(23-10-4-12-36-23)22-9-2-5-17(25(22)29-30)15-21-8-3-11-35-21/h3-4,8,10-12,15,18-20,22,26H,1-2,5-7,9,13-14,16H2/b17-15-/t18-,19+,20?,22-,26+/m0/s1
InChIKeyDYQBLIMWKISNNJ-OVZHNCBPSA-N
MW522.69 g/mol
LogP5.87
Rot. Bonds5

About [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

[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 (PubChem CID 100851317) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID100851317
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Name[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
SMILESO=C(OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C28H30N2O4S2/c31-24(16-34-28(33)20-13-18-6-1-7-19(14-20)27(18)32)30-26(23-10-4-12-36-23)22-9-2-5-17(25(22)29-30)15-21-8-3-11-35-21/h3-4,8,10-12,15,18-20,22,26H,1-2,5-7,9,13-14,16H2/b17-15-/t18-,19+,20?,22-,26+/m0/s1
InChIKeyDYQBLIMWKISNNJ-OVZHNCBPSA-N
XLogP5.87
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 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
[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
[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
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
1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide
CID 118130871
[2-[(3S,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 99845706
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
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
2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 5155816
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
(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 3359079

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1)C1C[C@H]2CCC[C@@H](C1)C2=O.
What is the InChIKey of [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?
The InChIKey is DYQBLIMWKISNNJ-OVZHNCBPSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c31-24(16-34-28(33)20-13-18-6-1-7-19(14-20)27(18)32)30-26(23-10-4-12-36-23)22-9-2-5-17(25(22)29-30)15-21-8-3-11-35-21/h3-4,8,10-12,15,18-20,22,26H,1-2,5-7,9,13-14,16H2/b17-15-/t18-,19+,20?,22-,26+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 522.69 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 100851317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).