[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C23H21Br2ClNO7PS — CID 140587369

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1cc(Br)cc(Br)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C23H21Br2ClNO7PS/c1-13(2)34-23(29)32-12-33-35(30,31)21(19-11-36-20-4-3-17(26)10-18(19)20)22(28)27-6-5-14-7-15(24)9-16(25)8-14/h3-11,13,21H,12H2,1-2H3,(H,27,28)(H,30,31)/b6-5+
InChIKeyYEAUBEGIYFADCO-AATRIKPKSA-N
MW681.72 g/mol
LogP7.63
Rot. Bonds9

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 140587369) has the molecular formula C23H21Br2ClNO7PS and a molecular weight of 681.72 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID140587369
Molecular FormulaC23H21Br2ClNO7PS
Molecular Weight681.72 g/mol
Exact Mass678.88
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1cc(Br)cc(Br)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C23H21Br2ClNO7PS/c1-13(2)34-23(29)32-12-33-35(30,31)21(19-11-36-20-4-3-17(26)10-18(19)20)22(28)27-6-5-14-7-15(24)9-16(25)8-14/h3-11,13,21H,12H2,1-2H3,(H,27,28)(H,30,31)/b6-5+
InChIKeyYEAUBEGIYFADCO-AATRIKPKSA-N
XLogP7.63
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 91468580
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 140587379
[[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91078422
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 140587370
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
CID 66871901
2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
CID 25229703
[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11200972
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68730569
[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11190913
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
CID 68929472

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 140587369) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(C)OC(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1cc(Br)cc(Br)c1)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is YEAUBEGIYFADCO-AATRIKPKSA-N. The full InChI is InChI=1S/C23H21Br2ClNO7PS/c1-13(2)34-23(29)32-12-33-35(30,31)21(19-11-36-20-4-3-17(26)10-18(19)20)22(28)27-6-5-14-7-15(24)9-16(25)8-14/h3-11,13,21H,12H2,1-2H3,(H,27,28)(H,30,31)/b6-5+.
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 681.72 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,5-dibromophenyl)ethenyl]amino]-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 140587369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).