[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

C28H24N4O4S2 — CID 91659329

IUPAC[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
SMILESCn1nc(C(=O)OCC(=O)N2N=C3/C(=C\c4cccs4)CCCC3C2c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C28H24N4O4S2/c1-31-27(34)20-10-3-2-9-19(20)25(29-31)28(35)36-16-23(33)32-26(22-12-6-14-38-22)21-11-4-7-17(24(21)30-32)15-18-8-5-13-37-18/h2-3,5-6,8-10,12-15,21,26H,4,7,11,16H2,1H3/b17-15-
InChIKeyKPHKZGOQMLOABX-ICFOKQHNSA-N
MW544.66 g/mol
LogP5.04
Rot. Bonds5

About [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

[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 (PubChem CID 91659329) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91659329
Molecular FormulaC28H24N4O4S2
Molecular Weight544.66 g/mol
Exact Mass544.12
IUPAC Name[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
SMILESCn1nc(C(=O)OCC(=O)N2N=C3/C(=C\c4cccs4)CCCC3C2c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C28H24N4O4S2/c1-31-27(34)20-10-3-2-9-19(20)25(29-31)28(35)36-16-23(33)32-26(22-12-6-14-38-22)21-11-4-7-17(24(21)30-32)15-18-8-5-13-37-18/h2-3,5-6,8-10,12-15,21,26H,4,7,11,16H2,1H3/b17-15-
InChIKeyKPHKZGOQMLOABX-ICFOKQHNSA-N
XLogP5.04
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1nc(C(=O)OCC(=O)N2N=C3/C(=C\c4cccs4)CCCC3C2c2cccs2)c2ccccc2c1=O.
What is the InChIKey of [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?
The InChIKey is KPHKZGOQMLOABX-ICFOKQHNSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-31-27(34)20-10-3-2-9-19(20)25(29-31)28(35)36-16-23(33)32-26(22-12-6-14-38-22)21-11-4-7-17(24(21)30-32)15-18-8-5-13-37-18/h2-3,5-6,8-10,12-15,21,26H,4,7,11,16H2,1H3/b17-15-.
What are the key properties of [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?
[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 has a molecular weight of 544.66 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91659329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).