ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide

C28H34N2O2S — CID 143941131

IUPACethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide
SMILESC=C(/C=C(C)\C=N\C)Cc1cc2cccc(-c3cccc(C(=O)NCCOC)c3)c2s1.CC
InChIInChI=1S/C26H28N2O2S.C2H6/c1-18(13-19(2)17-27-3)14-23-16-21-8-6-10-24(25(21)31-23)20-7-5-9-22(15-20)26(29)28-11-12-30-4;1-2/h5-10,13,15-17H,1,11-12,14H2,2-4H3,(H,28,29);1-2H3/b19-13-,27-17+;
InChIKeyWPXOKUSYHVEXMM-GSDDBRJLSA-N
MW462.66 g/mol
LogP6.72
Rot. Bonds9

About ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide

ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 143941131) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Nameethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide
PubChem CID143941131
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC Nameethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide
SMILESC=C(/C=C(C)\C=N\C)Cc1cc2cccc(-c3cccc(C(=O)NCCOC)c3)c2s1.CC
InChIInChI=1S/C26H28N2O2S.C2H6/c1-18(13-19(2)17-27-3)14-23-16-21-8-6-10-24(25(21)31-23)20-7-5-9-22(15-20)26(29)28-11-12-30-4;1-2/h5-10,13,15-17H,1,11-12,14H2,2-4H3,(H,28,29);1-2H3/b19-13-,27-17+;
InChIKeyWPXOKUSYHVEXMM-GSDDBRJLSA-N
XLogP6.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67185330
3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194101
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
3-[2-(bromomethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide;3-[2-[(4-chloro-3-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67190547
1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine
CID 70240153
3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193873
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-oxopropyl)benzamide
CID 91193433
5-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 59193846
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide
CID 59193887
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide
CID 59193765

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide (CID 143941131) is ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide is C=C(/C=C(C)\C=N\C)Cc1cc2cccc(-c3cccc(C(=O)NCCOC)c3)c2s1.CC.
What is the InChIKey of ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is WPXOKUSYHVEXMM-GSDDBRJLSA-N. The full InChI is InChI=1S/C26H28N2O2S.C2H6/c1-18(13-19(2)17-27-3)14-23-16-21-8-6-10-24(25(21)31-23)20-7-5-9-22(15-20)26(29)28-11-12-30-4;1-2/h5-10,13,15-17H,1,11-12,14H2,2-4H3,(H,28,29);1-2H3/b19-13-,27-17+;.
What are the key properties of ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide?
ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 462.66 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 143941131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).