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

C25H23NO4S — CID 168893579

IUPACN-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1C(=O)NCC
InChIInChI=1S/C25H23NO4S/c1-3-13-29-21-11-9-16(14-19(21)25(28)26-4-2)20-12-10-17(30-20)15-23-24(27)18-7-5-6-8-22(18)31-23/h5-12,14-15H,3-4,13H2,1-2H3,(H,26,28)/b23-15-
InChIKeyXVRCLGIWZWSVCP-HAHDFKILSA-N
MW433.53 g/mol
LogP5.81
Rot. Bonds7

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

N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide (PubChem CID 168893579) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide
PubChem CID168893579
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC NameN-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1C(=O)NCC
InChIInChI=1S/C25H23NO4S/c1-3-13-29-21-11-9-16(14-19(21)25(28)26-4-2)20-12-10-17(30-20)15-23-24(27)18-7-5-6-8-22(18)31-23/h5-12,14-15H,3-4,13H2,1-2H3,(H,26,28)/b23-15-
InChIKeyXVRCLGIWZWSVCP-HAHDFKILSA-N
XLogP5.81
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
N'-amino-2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzenecarboximidamide
CID 168893632
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
(2Z)-2-[[5-(hydroxymethyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 138675424
2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 176602237
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide?
The IUPAC name of N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide (CID 168893579) is N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide.
What is the SMILES notation for N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide?
The canonical SMILES for N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1C(=O)NCC.
What is the InChIKey of N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide?
The InChIKey is XVRCLGIWZWSVCP-HAHDFKILSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-3-13-29-21-11-9-16(14-19(21)25(28)26-4-2)20-12-10-17(30-20)15-23-24(27)18-7-5-6-8-22(18)31-23/h5-12,14-15H,3-4,13H2,1-2H3,(H,26,28)/b23-15-.
What are the key properties of N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide?
N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide has a molecular weight of 433.53 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 168893579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).