methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate

C23H21NO5S2 — CID 85243881

IUPACmethyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)s1
InChIInChI=1S/C23H21NO5S2/c1-28-19-11-8-17(9-12-19)10-13-20-14-15-22(30-20)31(26,27)24-21(23(25)29-2)16-18-6-4-3-5-7-18/h3-9,11-12,14-15,21,24H,16H2,1-2H3
InChIKeyLPOZXYDZYNHXKU-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.22
Rot. Bonds7

About methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate

methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate (PubChem CID 85243881) has the molecular formula C23H21NO5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate
PubChem CID85243881
Molecular FormulaC23H21NO5S2
Molecular Weight455.56 g/mol
Exact Mass455.09
IUPAC Namemethyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)s1
InChIInChI=1S/C23H21NO5S2/c1-28-19-11-8-17(9-12-19)10-13-20-14-15-22(30-20)31(26,27)24-21(23(25)29-2)16-18-6-4-3-5-7-18/h3-9,11-12,14-15,21,24H,16H2,1-2H3
InChIKeyLPOZXYDZYNHXKU-UHFFFAOYSA-N
XLogP3.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate (CID 85243881) is methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)s1.
What is the InChIKey of methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is LPOZXYDZYNHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S2/c1-28-19-11-8-17(9-12-19)10-13-20-14-15-22(30-20)31(26,27)24-21(23(25)29-2)16-18-6-4-3-5-7-18/h3-9,11-12,14-15,21,24H,16H2,1-2H3.
What are the key properties of methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate?
methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 455.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 85243881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).