[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid

C18H14Cl2NO4PS — CID 66871901

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
SMILESO=C(NC=Cc1cccc(Cl)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C18H14Cl2NO4PS/c19-12-3-1-2-11(8-12)6-7-21-18(22)17(26(23,24)25)15-10-27-16-5-4-13(20)9-14(15)16/h1-10,17H,(H,21,22)(H2,23,24,25)
InChIKeyZZXNDLJZXKOXME-UHFFFAOYSA-N
MW442.26 g/mol
LogP5.21
Rot. Bonds5

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid (PubChem CID 66871901) has the molecular formula C18H14Cl2NO4PS and a molecular weight of 442.26 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
PubChem CID66871901
Molecular FormulaC18H14Cl2NO4PS
Molecular Weight442.26 g/mol
Exact Mass440.98
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
SMILESO=C(NC=Cc1cccc(Cl)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C18H14Cl2NO4PS/c19-12-3-1-2-11(8-12)6-7-21-18(22)17(26(23,24)25)15-10-27-16-5-4-13(20)9-14(15)16/h1-10,17H,(H,21,22)(H2,23,24,25)
InChIKeyZZXNDLJZXKOXME-UHFFFAOYSA-N
XLogP5.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid (CID 66871901) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid is O=C(NC=Cc1cccc(Cl)c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid?
The InChIKey is ZZXNDLJZXKOXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2NO4PS/c19-12-3-1-2-11(8-12)6-7-21-18(22)17(26(23,24)25)15-10-27-16-5-4-13(20)9-14(15)16/h1-10,17H,(H,21,22)(H2,23,24,25).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid has a molecular weight of 442.26 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 66871901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).