(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one

C24H17ClO2S — CID 19561383

IUPAC(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C24H17ClO2S/c25-19-8-4-7-18(16-19)23-13-10-20(27-23)9-12-22(26)24-14-11-21(28-24)15-17-5-2-1-3-6-17/h1-14,16H,15H2/b12-9+
InChIKeyBJFSJVCNLRFMFQ-FMIVXFBMSA-N
MW404.92 g/mol
LogP7.15
Rot. Bonds6

About (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 19561383) has the molecular formula C24H17ClO2S and a molecular weight of 404.92 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID19561383
Molecular FormulaC24H17ClO2S
Molecular Weight404.92 g/mol
Exact Mass404.06
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C24H17ClO2S/c25-19-8-4-7-18(16-19)23-13-10-20(27-23)9-12-22(26)24-14-11-21(28-24)15-17-5-2-1-3-6-17/h1-14,16H,15H2/b12-9+
InChIKeyBJFSJVCNLRFMFQ-FMIVXFBMSA-N
XLogP7.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 5344040
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561435
N-[4-[3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]benzamide
CID 4736275
methyl 3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoate
CID 69037771
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5349050
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
1-(furan-2-yl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 2753271
(E)-N-(4-aminophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enamide
CID 100828761
(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19561482
3-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]-1-phenylprop-2-en-1-one
CID 163171437
(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 19561333

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one (CID 19561383) is (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is BJFSJVCNLRFMFQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H17ClO2S/c25-19-8-4-7-18(16-19)23-13-10-20(27-23)9-12-22(26)24-14-11-21(28-24)15-17-5-2-1-3-6-17/h1-14,16H,15H2/b12-9+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 404.92 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).