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

C26H25N3O3S2 — CID 6377517

IUPAC2-[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
SMILESO=C1C2CC=CCC2C(=O)N1CC(=O)N1N=C2/C(=C\c3cccs3)CCCC2C1c1cccs1
InChIInChI=1S/C26H25N3O3S2/c30-22(15-28-25(31)18-8-1-2-9-19(18)26(28)32)29-24(21-11-5-13-34-21)20-10-3-6-16(23(20)27-29)14-17-7-4-12-33-17/h1-2,4-5,7,11-14,18-20,24H,3,6,8-10,15H2/b16-14-
InChIKeyMQBBGRRWJQFSMN-PEZBUJJGSA-N
MW491.64 g/mol
LogP4.88
Rot. Bonds4

About 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

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 (PubChem CID 6377517) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID6377517
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name2-[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
SMILESO=C1C2CC=CCC2C(=O)N1CC(=O)N1N=C2/C(=C\c3cccs3)CCCC2C1c1cccs1
InChIInChI=1S/C26H25N3O3S2/c30-22(15-28-25(31)18-8-1-2-9-19(18)26(28)32)29-24(21-11-5-13-34-21)20-10-3-6-16(23(20)27-29)14-17-7-4-12-33-17/h1-2,4-5,7,11-14,18-20,24H,3,6,8-10,15H2/b16-14-
InChIKeyMQBBGRRWJQFSMN-PEZBUJJGSA-N
XLogP4.88
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2CC=CCC2C(=O)N1CC(=O)N1N=C2/C(=C\c3cccs3)CCCC2C1c1cccs1.
What is the InChIKey of 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?
The InChIKey is MQBBGRRWJQFSMN-PEZBUJJGSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c30-22(15-28-25(31)18-8-1-2-9-19(18)26(28)32)29-24(21-11-5-13-34-21)20-10-3-6-16(23(20)27-29)14-17-7-4-12-33-17/h1-2,4-5,7,11-14,18-20,24H,3,6,8-10,15H2/b16-14-.
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6377517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).