2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C26H28N6O2S — CID 56924624

IUPAC2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)[nH]n2)cccc1N1Cc2cc(C(C)(C)C)sc2C1=O
InChIInChI=1S/C26H28N6O2S/c1-14-10-22(30-31(14)6)27-19-12-18(28-29-24(19)33)17-8-7-9-20(15(17)2)32-13-16-11-21(26(3,4)5)35-23(16)25(32)34/h7-12H,13H2,1-6H3,(H,29,33)(H,27,28,30)
InChIKeyGUOFQNFYXCMSED-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.05
Rot. Bonds4

About 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 56924624) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID56924624
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)[nH]n2)cccc1N1Cc2cc(C(C)(C)C)sc2C1=O
InChIInChI=1S/C26H28N6O2S/c1-14-10-22(30-31(14)6)27-19-12-18(28-29-24(19)33)17-8-7-9-20(15(17)2)32-13-16-11-21(26(3,4)5)35-23(16)25(32)34/h7-12H,13H2,1-6H3,(H,29,33)(H,27,28,30)
InChIKeyGUOFQNFYXCMSED-UHFFFAOYSA-N
XLogP5.05
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 56924624) is 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one is Cc1c(-c2cc(Nc3cc(C)n(C)n3)c(=O)[nH]n2)cccc1N1Cc2cc(C(C)(C)C)sc2C1=O.
What is the InChIKey of 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is GUOFQNFYXCMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-14-10-22(30-31(14)6)27-19-12-18(28-29-24(19)33)17-8-7-9-20(15(17)2)32-13-16-11-21(26(3,4)5)35-23(16)25(32)34/h7-12H,13H2,1-6H3,(H,29,33)(H,27,28,30).
What are the key properties of 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 488.62 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-methylphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 56924624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).