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

C17H15NO5S2 — CID 90553380

IUPACmethyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H15NO5S2/c1-12(19)14-7-5-13(6-8-14)4-3-10-18-25(21,22)15-9-11-24-16(15)17(20)23-2/h5-9,11,18H,10H2,1-2H3
InChIKeyJFUXTMAZUGIGAY-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.07
Rot. Bonds5

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

methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 90553380) has the molecular formula C17H15NO5S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID90553380
Molecular FormulaC17H15NO5S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC Namemethyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H15NO5S2/c1-12(19)14-7-5-13(6-8-14)4-3-10-18-25(21,22)15-9-11-24-16(15)17(20)23-2/h5-9,11,18H,10H2,1-2H3
InChIKeyJFUXTMAZUGIGAY-UHFFFAOYSA-N
XLogP2.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.07
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-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554392
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
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
CID 90553370
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
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-[4-[3-[(4-acetylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554254
methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 71803192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 90553380) is methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is JFUXTMAZUGIGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S2/c1-12(19)14-7-5-13(6-8-14)4-3-10-18-25(21,22)15-9-11-24-16(15)17(20)23-2/h5-9,11,18H,10H2,1-2H3.
What are the key properties of methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.07, 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-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 90553380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).