methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate

C19H19NO5S2 — CID 90577142

IUPACmethyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESC=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C19H19NO5S2/c1-3-8-15-9-4-5-10-16(15)25-13-7-6-12-20-27(22,23)17-11-14-26-18(17)19(21)24-2/h3-5,9-11,14,20H,1,8,12-13H2,2H3
InChIKeyOHRABLWSCLEUHG-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.62
Rot. Bonds8

About methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate

methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 90577142) has the molecular formula C19H19NO5S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID90577142
Molecular FormulaC19H19NO5S2
Molecular Weight405.50 g/mol
Exact Mass405.07
IUPAC Namemethyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESC=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C19H19NO5S2/c1-3-8-15-9-4-5-10-16(15)25-13-7-6-12-20-27(22,23)17-11-14-26-18(17)19(21)24-2/h3-5,9-11,14,20H,1,8,12-13H2,2H3
InChIKeyOHRABLWSCLEUHG-UHFFFAOYSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]methanesulfonamide
CID 90577075
5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90577113
methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 71803192
3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90577097
methyl 3-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]thiophene-2-carboxylate
CID 3750756
1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
CID 90577055
methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554392
methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90553380
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 90577142) is methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate is C=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is OHRABLWSCLEUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S2/c1-3-8-15-9-4-5-10-16(15)25-13-7-6-12-20-27(22,23)17-11-14-26-18(17)19(21)24-2/h3-5,9-11,14,20H,1,8,12-13H2,2H3.
What are the key properties of methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 90577142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).