2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide

C30H35ClF2N3O6PS — CID 91544122

IUPAC2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide
SMILESCCN(CC)C(=O)COP(=O)(OCC(=O)N(CC)CC)C(C(=O)NC=Cc1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C30H35ClF2N3O6PS/c1-5-35(6-2)27(37)17-41-43(40,42-18-28(38)36(7-3)8-4)29(23-19-44-26-12-10-21(31)16-22(23)26)30(39)34-14-13-20-9-11-24(32)25(33)15-20/h9-16,19,29H,5-8,17-18H2,1-4H3,(H,34,39)
InChIKeyNMXRUAFEMCPHAI-UHFFFAOYSA-N
MW670.12 g/mol
LogP6.62
Rot. Bonds15

About 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide

2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide (PubChem CID 91544122) has the molecular formula C30H35ClF2N3O6PS and a molecular weight of 670.12 g/mol. Its IUPAC name is 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide.

Molecular Properties

Compound Name2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide
PubChem CID91544122
Molecular FormulaC30H35ClF2N3O6PS
Molecular Weight670.12 g/mol
Exact Mass669.16
IUPAC Name2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide
SMILESCCN(CC)C(=O)COP(=O)(OCC(=O)N(CC)CC)C(C(=O)NC=Cc1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C30H35ClF2N3O6PS/c1-5-35(6-2)27(37)17-41-43(40,42-18-28(38)36(7-3)8-4)29(23-19-44-26-12-10-21(31)16-22(23)26)30(39)34-14-13-20-9-11-24(32)25(33)15-20/h9-16,19,29H,5-8,17-18H2,1-4H3,(H,34,39)
InChIKeyNMXRUAFEMCPHAI-UHFFFAOYSA-N
XLogP6.62
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide?
The IUPAC name of 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide (CID 91544122) is 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide.
What is the SMILES notation for 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide?
The canonical SMILES for 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide is CCN(CC)C(=O)COP(=O)(OCC(=O)N(CC)CC)C(C(=O)NC=Cc1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.
What is the InChIKey of 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide?
The InChIKey is NMXRUAFEMCPHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N3O6PS/c1-5-35(6-2)27(37)17-41-43(40,42-18-28(38)36(7-3)8-4)29(23-19-44-26-12-10-21(31)16-22(23)26)30(39)34-14-13-20-9-11-24(32)25(33)15-20/h9-16,19,29H,5-8,17-18H2,1-4H3,(H,34,39).
What are the key properties of 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide?
2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide has a molecular weight of 670.12 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[2-(diethylamino)-2-oxoethoxy]phosphoryl-2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]acetamide is sourced from PubChem (CID 91544122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).