[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate

C26H24N2O4S2 — CID 3438359

IUPAC[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3cccs3)CCCC2C1c1cccs1)c1ccc(CO)cc1
InChIInChI=1S/C26H24N2O4S2/c29-15-17-8-10-18(11-9-17)26(31)32-16-23(30)28-25(22-7-3-13-34-22)21-6-1-4-19(24(21)27-28)14-20-5-2-12-33-20/h2-3,5,7-14,21,25,29H,1,4,6,15-16H2
InChIKeyFYICGNWUCNLFAE-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.28
Rot. Bonds6

About [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate

[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate (PubChem CID 3438359) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
PubChem CID3438359
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Name[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3cccs3)CCCC2C1c1cccs1)c1ccc(CO)cc1
InChIInChI=1S/C26H24N2O4S2/c29-15-17-8-10-18(11-9-17)26(31)32-16-23(30)28-25(22-7-3-13-34-22)21-6-1-4-19(24(21)27-28)14-20-5-2-12-33-20/h2-3,5,7-14,21,25,29H,1,4,6,15-16H2
InChIKeyFYICGNWUCNLFAE-UHFFFAOYSA-N
XLogP5.28
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [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) is [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate is O=C(OCC(=O)N1N=C2C(=Cc3cccs3)CCCC2C1c1cccs1)c1ccc(CO)cc1.
What is the InChIKey of [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is FYICGNWUCNLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c29-15-17-8-10-18(11-9-17)26(31)32-16-23(30)28-25(22-7-3-13-34-22)21-6-1-4-19(24(21)27-28)14-20-5-2-12-33-20/h2-3,5,7-14,21,25,29H,1,4,6,15-16H2.
What are the key properties of [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate?
[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 492.62 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 3438359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).