[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one

C27H43F2N4O7PS2 — CID 168980875

IUPAC[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one
SMILESC=O.CCCCCC(=O)N1CCCC1.CN1CC(NS(C)=O)C1.CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO4PS.C10H19NO.C5H12N2OS.CH2O/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18;1-2-3-4-7-10(12)11-8-5-6-9-11;1-7-3-5(4-7)6-9(2)8;1-2/h2-5H,1H3,(H,14,15)(H2,16,17,18);2-9H2,1H3;5-6H,3-4H2,1-2H3;1H2
InChIKeyRRYJTGJCBVKWPA-UHFFFAOYSA-N
MW668.77 g/mol
LogP3.68
Rot. Bonds9

About [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one

[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one (PubChem CID 168980875) has the molecular formula C27H43F2N4O7PS2 and a molecular weight of 668.77 g/mol. Its IUPAC name is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one
PubChem CID168980875
Molecular FormulaC27H43F2N4O7PS2
Molecular Weight668.77 g/mol
Exact Mass668.23
IUPAC Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one
SMILESC=O.CCCCCC(=O)N1CCCC1.CN1CC(NS(C)=O)C1.CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO4PS.C10H19NO.C5H12N2OS.CH2O/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18;1-2-3-4-7-10(12)11-8-5-6-9-11;1-7-3-5(4-7)6-9(2)8;1-2/h2-5H,1H3,(H,14,15)(H2,16,17,18);2-9H2,1H3;5-6H,3-4H2,1-2H3;1H2
InChIKeyRRYJTGJCBVKWPA-UHFFFAOYSA-N
XLogP3.68
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one (CID 168980875) is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one is C=O.CCCCCC(=O)N1CCCC1.CN1CC(NS(C)=O)C1.CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is RRYJTGJCBVKWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NO4PS.C10H19NO.C5H12N2OS.CH2O/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18;1-2-3-4-7-10(12)11-8-5-6-9-11;1-7-3-5(4-7)6-9(2)8;1-2/h2-5H,1H3,(H,14,15)(H2,16,17,18);2-9H2,1H3;5-6H,3-4H2,1-2H3;1H2.
What are the key properties of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one?
[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 668.77 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 168980875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).