[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate

C25H25ClF2NO5PS — CID 77199648

IUPAC[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(C)(=O)C(C(=O)NC=Cc1cc(F)ccc1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C25H25ClF2NO5PS/c1-25(2,3)24(31)33-14-34-35(4,32)22(19-13-36-21-8-5-16(26)12-18(19)21)23(30)29-10-9-15-11-17(27)6-7-20(15)28/h5-13,22H,14H2,1-4H3,(H,29,30)
InChIKeyHNIQIPBRYGSGTK-UHFFFAOYSA-N
MW555.97 g/mol
LogP7.13
Rot. Bonds8

About [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate

[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 77199648) has the molecular formula C25H25ClF2NO5PS and a molecular weight of 555.97 g/mol. Its IUPAC name is [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID77199648
Molecular FormulaC25H25ClF2NO5PS
Molecular Weight555.97 g/mol
Exact Mass555.08
IUPAC Name[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(C)(=O)C(C(=O)NC=Cc1cc(F)ccc1F)c1csc2ccc(Cl)cc12
InChIInChI=1S/C25H25ClF2NO5PS/c1-25(2,3)24(31)33-14-34-35(4,32)22(19-13-36-21-8-5-16(26)12-18(19)21)23(30)29-10-9-15-11-17(27)6-7-20(15)28/h5-13,22H,14H2,1-4H3,(H,29,30)
InChIKeyHNIQIPBRYGSGTK-UHFFFAOYSA-N
XLogP7.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 77199648) is [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(C)(=O)C(C(=O)NC=Cc1cc(F)ccc1F)c1csc2ccc(Cl)cc12.
What is the InChIKey of [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is HNIQIPBRYGSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2NO5PS/c1-25(2,3)24(31)33-14-34-35(4,32)22(19-13-36-21-8-5-16(26)12-18(19)21)23(30)29-10-9-15-11-17(27)6-7-20(15)28/h5-13,22H,14H2,1-4H3,(H,29,30).
What are the key properties of [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 555.97 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 77199648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).