(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one

C24H26ClO4PS — CID 58062097

IUPAC(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one
SMILESCCOP(=O)(OCC)C(C(=O)C/C=C/c1ccc(C)cc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C24H26ClO4PS/c1-4-28-30(27,29-5-2)24(21-16-31-23-14-13-19(25)15-20(21)23)22(26)8-6-7-18-11-9-17(3)10-12-18/h6-7,9-16,24H,4-5,8H2,1-3H3/b7-6+
InChIKeyGRQKRQSWXQSICA-VOTSOKGWSA-N
MW476.96 g/mol
LogP7.84
Rot. Bonds10

About (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one

(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one (PubChem CID 58062097) has the molecular formula C24H26ClO4PS and a molecular weight of 476.96 g/mol. Its IUPAC name is (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one
PubChem CID58062097
Molecular FormulaC24H26ClO4PS
Molecular Weight476.96 g/mol
Exact Mass476.10
IUPAC Name(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one
SMILESCCOP(=O)(OCC)C(C(=O)C/C=C/c1ccc(C)cc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C24H26ClO4PS/c1-4-28-30(27,29-5-2)24(21-16-31-23-14-13-19(25)15-20(21)23)22(26)8-6-7-18-11-9-17(3)10-12-18/h6-7,9-16,24H,4-5,8H2,1-3H3/b7-6+
InChIKeyGRQKRQSWXQSICA-VOTSOKGWSA-N
XLogP7.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide
CID 59850917
[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(2-hydroxyphenyl)-2-oxopent-4-enyl]-methylphosphinic acid
CID 58062106
2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide
CID 58085115
2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
CID 25229703
2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide
CID 91544122
[(E)-5-(3-aminophenyl)-1-(5-chloro-1-benzothiophen-3-yl)-2-oxopent-4-enyl]-methylphosphinic acid;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[[(E)-1-(5-chloro-1-benzothiophen-3-yl)-5-(3,4-difluorophenyl)-2-oxopent-4-enyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate;2,2-dimethylpropanoyloxymethoxy-[(E)-1-naphthalen-1-yl-2-oxo-5-phenylpent-4-enyl]phosphinic acid
CID 160589416
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
CID 70335767
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(4-cyanophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68925577
2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride
CID 119091237
2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide
CID 74438684
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91078422

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one?
The IUPAC name of (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one (CID 58062097) is (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one.
What is the SMILES notation for (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one?
The canonical SMILES for (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one is CCOP(=O)(OCC)C(C(=O)C/C=C/c1ccc(C)cc1)c1csc2ccc(Cl)cc12.
What is the InChIKey of (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one?
The InChIKey is GRQKRQSWXQSICA-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H26ClO4PS/c1-4-28-30(27,29-5-2)24(21-16-31-23-14-13-19(25)15-20(21)23)22(26)8-6-7-18-11-9-17(3)10-12-18/h6-7,9-16,24H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one?
(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one has a molecular weight of 476.96 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one is sourced from PubChem (CID 58062097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).