N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide

C34H34N6O2S — CID 166375509

IUPACN-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
SMILESCC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CN1CCN(C(=O)Cc3c[nH]c4ccccc34)CC1)c2C#N
InChIInChI=1S/C34H34N6O2S/c1-34(2)19-23(10-11-25-7-5-6-12-36-25)17-27-28(20-35)33(43-32(27)34)38-30(41)22-39-13-15-40(16-14-39)31(42)18-24-21-37-29-9-4-3-8-26(24)29/h3-12,17,21,37H,13-16,18-19,22H2,1-2H3,(H,38,41)/b11-10+
InChIKeyZIIQMDMRLDIVLA-ZHACJKMWSA-N
MW590.75 g/mol
LogP5.60
Rot. Bonds7

About N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide

N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide (PubChem CID 166375509) has the molecular formula C34H34N6O2S and a molecular weight of 590.75 g/mol. Its IUPAC name is N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
PubChem CID166375509
Molecular FormulaC34H34N6O2S
Molecular Weight590.75 g/mol
Exact Mass590.25
IUPAC NameN-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
SMILESCC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CN1CCN(C(=O)Cc3c[nH]c4ccccc34)CC1)c2C#N
InChIInChI=1S/C34H34N6O2S/c1-34(2)19-23(10-11-25-7-5-6-12-36-25)17-27-28(20-35)33(43-32(27)34)38-30(41)22-39-13-15-40(16-14-39)31(42)18-24-21-37-29-9-4-3-8-26(24)29/h3-12,17,21,37H,13-16,18-19,22H2,1-2H3,(H,38,41)/b11-10+
InChIKeyZIIQMDMRLDIVLA-ZHACJKMWSA-N
XLogP5.60
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 78793992
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38094187
N-[3-cyano-7,7-dimethyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-6H-1-benzothiophen-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 38895869
N-[(2-fluorophenyl)methyl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 60502687
N,N-diethyl-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 51263125
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 90561493
2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 31328068
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
N-(2,6-dimethylphenyl)-2-[4-[4-(1H-indol-3-yl)butanoyl]piperazin-1-yl]acetamide
CID 46655104
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide (CID 166375509) is N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide is CC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CN1CCN(C(=O)Cc3c[nH]c4ccccc34)CC1)c2C#N.
What is the InChIKey of N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is ZIIQMDMRLDIVLA-ZHACJKMWSA-N. The full InChI is InChI=1S/C34H34N6O2S/c1-34(2)19-23(10-11-25-7-5-6-12-36-25)17-27-28(20-35)33(43-32(27)34)38-30(41)22-39-13-15-40(16-14-39)31(42)18-24-21-37-29-9-4-3-8-26(24)29/h3-12,17,21,37H,13-16,18-19,22H2,1-2H3,(H,38,41)/b11-10+.
What are the key properties of N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide?
N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 590.75 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 166375509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).