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

C15H12FNO4S2 — CID 90552674

IUPACmethyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccccc1F
InChIInChI=1S/C15H12FNO4S2/c1-21-15(18)14-13(8-10-22-14)23(19,20)17-9-4-6-11-5-2-3-7-12(11)16/h2-3,5,7-8,10,17H,9H2,1H3
InChIKeyPSBIZLJXLMTMHP-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.00
Rot. Bonds4

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

methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 90552674) has the molecular formula C15H12FNO4S2 and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID90552674
Molecular FormulaC15H12FNO4S2
Molecular Weight353.40 g/mol
Exact Mass353.02
IUPAC Namemethyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccccc1F
InChIInChI=1S/C15H12FNO4S2/c1-21-15(18)14-13(8-10-22-14)23(19,20)17-9-4-6-11-5-2-3-7-12(11)16/h2-3,5,7-8,10,17H,9H2,1H3
InChIKeyPSBIZLJXLMTMHP-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577142
methyl 3-[(4-fluoro-3-methylphenyl)methylsulfamoyl]thiophene-2-carboxylate
CID 18148608
methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554156
methyl 3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfamoyl]thiophene-2-carboxylate
CID 18148291
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene
CID 90552626
methyl 3-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]thiophene-2-carboxylate
CID 3750756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 90552674) is methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccccc1F.
What is the InChIKey of methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is PSBIZLJXLMTMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S2/c1-21-15(18)14-13(8-10-22-14)23(19,20)17-9-4-6-11-5-2-3-7-12(11)16/h2-3,5,7-8,10,17H,9H2,1H3.
What are the key properties of methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 90552674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).