trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium

C27H31N2O4S2+ — CID 68742141

IUPACtrimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC(=O)OCc3ccccc3)C[N+](C)(C)C)s2)cc1
InChIInChI=1S/C27H31N2O4S2/c1-21-10-12-22(13-11-21)14-15-25-16-17-27(34-25)35(31,32)28-24(19-29(2,3)4)18-26(30)33-20-23-8-6-5-7-9-23/h5-13,16-17,24,28H,18-20H2,1-4H3/q+1/t24-/m1/s1
InChIKeyYAIPEAQHQHXZPU-XMMPIXPASA-N
MW511.69 g/mol
LogP3.94
Rot. Bonds9

About trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium

trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium (PubChem CID 68742141) has the molecular formula C27H31N2O4S2+ and a molecular weight of 511.69 g/mol. Its IUPAC name is trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
PubChem CID68742141
Molecular FormulaC27H31N2O4S2+
Molecular Weight511.69 g/mol
Exact Mass511.17
IUPAC Nametrimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC(=O)OCc3ccccc3)C[N+](C)(C)C)s2)cc1
InChIInChI=1S/C27H31N2O4S2/c1-21-10-12-22(13-11-21)14-15-25-16-17-27(34-25)35(31,32)28-24(19-29(2,3)4)18-26(30)33-20-23-8-6-5-7-9-23/h5-13,16-17,24,28H,18-20H2,1-4H3/q+1/t24-/m1/s1
InChIKeyYAIPEAQHQHXZPU-XMMPIXPASA-N
XLogP3.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
The IUPAC name of trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium (CID 68742141) is trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium.
What is the SMILES notation for trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
The canonical SMILES for trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC(=O)OCc3ccccc3)C[N+](C)(C)C)s2)cc1.
What is the InChIKey of trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
The InChIKey is YAIPEAQHQHXZPU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N2O4S2/c1-21-10-12-22(13-11-21)14-15-25-16-17-27(34-25)35(31,32)28-24(19-29(2,3)4)18-26(30)33-20-23-8-6-5-7-9-23/h5-13,16-17,24,28H,18-20H2,1-4H3/q+1/t24-/m1/s1.
What are the key properties of trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium has a molecular weight of 511.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium is sourced from PubChem (CID 68742141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).