2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene

C34H49N9O2S — CID 162375847

IUPAC2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene
SMILESC=C.C=CC(=O)N1CCN(C2=CC(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)NC(N3CCN(CC)C(CC)C3)=C2)CC1
InChIInChI=1S/C32H45N9O2S.C2H4/c1-5-21-20-41(16-11-38(21)7-3)26-18-22(39-12-14-40(15-13-39)27(42)6-2)17-24(36-26)29(34)37-31(43)32(4)10-8-9-25-28(32)23(19-33)30(35)44-25;1-2/h6,17-18,21,24,36H,2,5,7-16,20,35H2,1,3-4H3,(H2,34,37,43);1-2H2
InChIKeyMTKXFDDQTYCDAN-UHFFFAOYSA-N
MW647.89 g/mol
LogP2.93
Rot. Bonds7

About 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene

2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene (PubChem CID 162375847) has the molecular formula C34H49N9O2S and a molecular weight of 647.89 g/mol. Its IUPAC name is 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene.

Molecular Properties

Compound Name2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene
PubChem CID162375847
Molecular FormulaC34H49N9O2S
Molecular Weight647.89 g/mol
Exact Mass647.37
IUPAC Name2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene
SMILESC=C.C=CC(=O)N1CCN(C2=CC(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)NC(N3CCN(CC)C(CC)C3)=C2)CC1
InChIInChI=1S/C32H45N9O2S.C2H4/c1-5-21-20-41(16-11-38(21)7-3)26-18-22(39-12-14-40(15-13-39)27(42)6-2)17-24(36-26)29(34)37-31(43)32(4)10-8-9-25-28(32)23(19-33)30(35)44-25;1-2/h6,17-18,21,24,36H,2,5,7-16,20,35H2,1,3-4H3,(H2,34,37,43);1-2H2
InChIKeyMTKXFDDQTYCDAN-UHFFFAOYSA-N
XLogP2.93
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.89
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene with MolForge

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Related Compounds

2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376033
2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376160
[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium
CID 162375722
2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376234
2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376102
4-[3-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833417
(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833474
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833855
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 176803127
2-amino-4-[3-[6-(4-ethyl-3-methylpiperazin-1-yl)-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833749
2-amino-4-[3-[6-(4-ethylpiperazin-1-yl)-4-(3-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833755
2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine
CID 176675106

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene?
The IUPAC name of 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene (CID 162375847) is 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene.
What is the SMILES notation for 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene?
The canonical SMILES for 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene is C=C.C=CC(=O)N1CCN(C2=CC(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)NC(N3CCN(CC)C(CC)C3)=C2)CC1.
What is the InChIKey of 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene?
The InChIKey is MTKXFDDQTYCDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N9O2S.C2H4/c1-5-21-20-41(16-11-38(21)7-3)26-18-22(39-12-14-40(15-13-39)27(42)6-2)17-24(36-26)29(34)37-31(43)32(4)10-8-9-25-28(32)23(19-33)30(35)44-25;1-2/h6,17-18,21,24,36H,2,5,7-16,20,35H2,1,3-4H3,(H2,34,37,43);1-2H2.
What are the key properties of 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene?
2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene has a molecular weight of 647.89 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[amino-[6-(3,4-diethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide;ethene is sourced from PubChem (CID 162375847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).