3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide

C23H19NO3S — CID 168893561

IUPAC3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1
InChIInChI=1S/C23H19NO3S/c1-14(2)24-23(26)16-7-5-6-15(12-16)19-11-10-17(27-19)13-21-22(25)18-8-3-4-9-20(18)28-21/h3-14H,1-2H3,(H,24,26)/b21-13-
InChIKeyBZMKBLRIYKGSPS-BKUYFWCQSA-N
MW389.48 g/mol
LogP5.41
Rot. Bonds4

About 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide

3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide (PubChem CID 168893561) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
PubChem CID168893561
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1
InChIInChI=1S/C23H19NO3S/c1-14(2)24-23(26)16-7-5-6-15(12-16)19-11-10-17(27-19)13-21-22(25)18-8-3-4-9-20(18)28-21/h3-14H,1-2H3,(H,24,26)/b21-13-
InChIKeyBZMKBLRIYKGSPS-BKUYFWCQSA-N
XLogP5.41
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide (CID 168893561) is 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1.
What is the InChIKey of 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is BZMKBLRIYKGSPS-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-14(2)24-23(26)16-7-5-6-15(12-16)19-11-10-17(27-19)13-21-22(25)18-8-3-4-9-20(18)28-21/h3-14H,1-2H3,(H,24,26)/b21-13-.
What are the key properties of 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide?
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 389.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 168893561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).