5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol

C27H41F2N2O7PS — CID 169219156

IUPAC5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol
SMILESC=O.CCOP(=O)(OCC)C(F)(F)c1ccc2sc(C(=O)N[C@@H](CCC(C)C)C(=O)N3CCCC3)cc2c1.CO
InChIInChI=1S/C25H35F2N2O5PS.CH4O.CH2O/c1-5-33-35(32,34-6-2)25(26,27)19-10-12-21-18(15-19)16-22(36-21)23(30)28-20(11-9-17(3)4)24(31)29-13-7-8-14-29;2*1-2/h10,12,15-17,20H,5-9,11,13-14H2,1-4H3,(H,28,30);2H,1H3;1H2/t20-;;/m0../s1
InChIKeyRMVJISAYDNSVII-FJSYBICCSA-N
MW606.67 g/mol
LogP5.80
Rot. Bonds12

About 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol

5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol (PubChem CID 169219156) has the molecular formula C27H41F2N2O7PS and a molecular weight of 606.67 g/mol. Its IUPAC name is 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol.

Molecular Properties

Compound Name5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol
PubChem CID169219156
Molecular FormulaC27H41F2N2O7PS
Molecular Weight606.67 g/mol
Exact Mass606.23
IUPAC Name5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol
SMILESC=O.CCOP(=O)(OCC)C(F)(F)c1ccc2sc(C(=O)N[C@@H](CCC(C)C)C(=O)N3CCCC3)cc2c1.CO
InChIInChI=1S/C25H35F2N2O5PS.CH4O.CH2O/c1-5-33-35(32,34-6-2)25(26,27)19-10-12-21-18(15-19)16-22(36-21)23(30)28-20(11-9-17(3)4)24(31)29-13-7-8-14-29;2*1-2/h10,12,15-17,20H,5-9,11,13-14H2,1-4H3,(H,28,30);2H,1H3;1H2/t20-;;/m0../s1
InChIKeyRMVJISAYDNSVII-FJSYBICCSA-N
XLogP5.80
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol?
The IUPAC name of 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol (CID 169219156) is 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol.
What is the SMILES notation for 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol?
The canonical SMILES for 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol is C=O.CCOP(=O)(OCC)C(F)(F)c1ccc2sc(C(=O)N[C@@H](CCC(C)C)C(=O)N3CCCC3)cc2c1.CO.
What is the InChIKey of 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol?
The InChIKey is RMVJISAYDNSVII-FJSYBICCSA-N. The full InChI is InChI=1S/C25H35F2N2O5PS.CH4O.CH2O/c1-5-33-35(32,34-6-2)25(26,27)19-10-12-21-18(15-19)16-22(36-21)23(30)28-20(11-9-17(3)4)24(31)29-13-7-8-14-29;2*1-2/h10,12,15-17,20H,5-9,11,13-14H2,1-4H3,(H,28,30);2H,1H3;1H2/t20-;;/m0../s1.
What are the key properties of 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol?
5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol has a molecular weight of 606.67 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[diethoxyphosphoryl(difluoro)methyl]-N-[(2S)-5-methyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-1-benzothiophene-2-carboxamide;formaldehyde;methanol is sourced from PubChem (CID 169219156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).