methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate

C17H18N2O4S2 — CID 90554392

IUPACmethyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H18N2O4S2/c1-19(2)14-8-6-13(7-9-14)5-4-11-18-25(21,22)15-10-12-24-16(15)17(20)23-3/h6-10,12,18H,11H2,1-3H3
InChIKeyHHCOHNLZYFEUFP-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.93
Rot. Bonds5

About methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate

methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 90554392) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID90554392
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Namemethyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H18N2O4S2/c1-19(2)14-8-6-13(7-9-14)5-4-11-18-25(21,22)15-10-12-24-16(15)17(20)23-3/h6-10,12,18H,11H2,1-3H3
InChIKeyHHCOHNLZYFEUFP-UHFFFAOYSA-N
XLogP1.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90553380
methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90552674
methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554156
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
CID 90554337
methyl 3-[3-(N-methylanilino)propylsulfamoyl]thiophene-2-carboxylate
CID 3761777
methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 71803192
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
methyl 3-[(2-amino-2-oxoethoxy)sulfamoyl]thiophene-2-carboxylate
CID 112673568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 90554392) is methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is HHCOHNLZYFEUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-19(2)14-8-6-13(7-9-14)5-4-11-18-25(21,22)15-10-12-24-16(15)17(20)23-3/h6-10,12,18H,11H2,1-3H3.
What are the key properties of methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 90554392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).