3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

C23H20ClNO2S2 — CID 59194101

IUPAC3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(Cl)s4)sc23)c1
InChIInChI=1S/C23H20ClNO2S2/c1-27-11-10-25-23(26)17-6-2-4-15(12-17)20-7-3-5-16-13-19(29-22(16)20)14-18-8-9-21(24)28-18/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
InChIKeyDSWMDBHEJRZHNE-UHFFFAOYSA-N
MW442.01 g/mol
LogP6.25
Rot. Bonds7

About 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide

3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 59194101) has the molecular formula C23H20ClNO2S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
PubChem CID59194101
Molecular FormulaC23H20ClNO2S2
Molecular Weight442.01 g/mol
Exact Mass441.06
IUPAC Name3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(Cl)s4)sc23)c1
InChIInChI=1S/C23H20ClNO2S2/c1-27-11-10-25-23(26)17-6-2-4-15(12-17)20-7-3-5-16-13-19(29-22(16)20)14-18-8-9-21(24)28-18/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
InChIKeyDSWMDBHEJRZHNE-UHFFFAOYSA-N
XLogP6.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]phenyl]-N-(2-methoxyethyl)ethenamine
CID 70240153
3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67185330
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
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996
ethane;N-(2-methoxyethyl)-3-[2-[(Z)-4-methyl-2-methylidene-5-methyliminopent-3-enyl]-1-benzothiophen-7-yl]benzamide
CID 143941131
5-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 59193846
3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193873
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxy-2-methylpropyl)benzamide
CID 59193887
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-oxopropyl)benzamide
CID 91193433
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 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (CID 59194101) is 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2cccc3cc(Cc4ccc(Cl)s4)sc23)c1.
What is the InChIKey of 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is DSWMDBHEJRZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S2/c1-27-11-10-25-23(26)17-6-2-4-15(12-17)20-7-3-5-16-13-19(29-22(16)20)14-18-8-9-21(24)28-18/h2-9,12-13H,10-11,14H2,1H3,(H,25,26).
What are the key properties of 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide?
3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 442.01 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chlorothiophen-2-yl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59194101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).