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

C27H26N2O3S2 — CID 3906879

IUPAC[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2N=C3C(=Cc4cccs4)CCCC3C2c2cccs2)cc1C
InChIInChI=1S/C27H26N2O3S2/c1-17-10-11-20(14-18(17)2)27(31)32-16-24(30)29-26(23-9-5-13-34-23)22-8-3-6-19(25(22)28-29)15-21-7-4-12-33-21/h4-5,7,9-15,22,26H,3,6,8,16H2,1-2H3
InChIKeyUJLGWNIWCDFCTQ-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.41
Rot. Bonds5

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

[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate (PubChem CID 3906879) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 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] 3,4-dimethylbenzoate.

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] 3,4-dimethylbenzoate
PubChem CID3906879
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Name[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2N=C3C(=Cc4cccs4)CCCC3C2c2cccs2)cc1C
InChIInChI=1S/C27H26N2O3S2/c1-17-10-11-20(14-18(17)2)27(31)32-16-24(30)29-26(23-9-5-13-34-23)22-8-3-6-19(25(22)28-29)15-21-7-4-12-33-21/h4-5,7,9-15,22,26H,3,6,8,16H2,1-2H3
InChIKeyUJLGWNIWCDFCTQ-UHFFFAOYSA-N
XLogP6.41
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate 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] 3,4-dimethylbenzoate?
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] 3,4-dimethylbenzoate (CID 3906879) is [2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate.
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] 3,4-dimethylbenzoate?
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] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)N2N=C3C(=Cc4cccs4)CCCC3C2c2cccs2)cc1C.
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] 3,4-dimethylbenzoate?
The InChIKey is UJLGWNIWCDFCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-17-10-11-20(14-18(17)2)27(31)32-16-24(30)29-26(23-9-5-13-34-23)22-8-3-6-19(25(22)28-29)15-21-7-4-12-33-21/h4-5,7,9-15,22,26H,3,6,8,16H2,1-2H3.
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] 3,4-dimethylbenzoate?
[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate has a molecular weight of 490.65 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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] 3,4-dimethylbenzoate is sourced from PubChem (CID 3906879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).