N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide

C30H32N8O2S — CID 155968065

IUPACN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN4CCN(c5ccc6nncn6n5)C(C)C4)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C30H32N8O2S/c1-19-16-36(11-12-37(19)26-10-9-25-34-32-18-38(25)35-26)17-27(39)33-29-24(15-31)23-13-21(14-30(3,4)28(23)41-29)6-8-22-7-5-20(2)40-22/h5-10,13,18-19H,11-12,14,16-17H2,1-4H3,(H,33,39)/b8-6+
InChIKeyGGKWKYMGQIESFG-SOFGYWHQSA-N
MW568.71 g/mol
LogP4.89
Rot. Bonds6

About N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide

N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide (PubChem CID 155968065) has the molecular formula C30H32N8O2S and a molecular weight of 568.71 g/mol. Its IUPAC name is N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
PubChem CID155968065
Molecular FormulaC30H32N8O2S
Molecular Weight568.71 g/mol
Exact Mass568.24
IUPAC NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN4CCN(c5ccc6nncn6n5)C(C)C4)c3C#N)C(C)(C)C2)o1
InChIInChI=1S/C30H32N8O2S/c1-19-16-36(11-12-37(19)26-10-9-25-34-32-18-38(25)35-26)17-27(39)33-29-24(15-31)23-13-21(14-30(3,4)28(23)41-29)6-8-22-7-5-20(2)40-22/h5-10,13,18-19H,11-12,14,16-17H2,1-4H3,(H,33,39)/b8-6+
InChIKeyGGKWKYMGQIESFG-SOFGYWHQSA-N
XLogP4.89
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide (CID 155968065) is N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide is Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN4CCN(c5ccc6nncn6n5)C(C)C4)c3C#N)C(C)(C)C2)o1.
What is the InChIKey of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The InChIKey is GGKWKYMGQIESFG-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H32N8O2S/c1-19-16-36(11-12-37(19)26-10-9-25-34-32-18-38(25)35-26)17-27(39)33-29-24(15-31)23-13-21(14-30(3,4)28(23)41-29)6-8-22-7-5-20(2)40-22/h5-10,13,18-19H,11-12,14,16-17H2,1-4H3,(H,33,39)/b8-6+.
What are the key properties of N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide has a molecular weight of 568.71 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 155968065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).