3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene

C18H13FNO4S2- — CID 10293840

IUPAC3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene
SMILESCOC(=O)c1scc(-c2ccccc2)c1-c1ccc(NS(=O)[O-])c(F)c1
InChIInChI=1S/C18H14FNO4S2/c1-24-18(21)17-16(13(10-25-17)11-5-3-2-4-6-11)12-7-8-15(14(19)9-12)20-26(22)23/h2-10,20H,1H3,(H,22,23)/p-1
InChIKeyMZZRNWRAGBPKNA-UHFFFAOYSA-M
MW390.44 g/mol
LogP4.21
Rot. Bonds5

About 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene

3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene (PubChem CID 10293840) has the molecular formula C18H13FNO4S2- and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene.

Molecular Properties

Compound Name3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene
PubChem CID10293840
Molecular FormulaC18H13FNO4S2-
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC Name3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene
SMILESCOC(=O)c1scc(-c2ccccc2)c1-c1ccc(NS(=O)[O-])c(F)c1
InChIInChI=1S/C18H14FNO4S2/c1-24-18(21)17-16(13(10-25-17)11-5-3-2-4-6-11)12-7-8-15(14(19)9-12)20-26(22)23/h2-10,20H,1H3,(H,22,23)/p-1
InChIKeyMZZRNWRAGBPKNA-UHFFFAOYSA-M
XLogP4.21
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4-(4-aminophenyl)thiophene-3-carboxylate
CID 60001348
Methyl 3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 2808793
Methyl 4-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16026362
Methyl 3-[(4-ethylphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 16026517
Methyl 3-[(2,3-dimethylphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 16026521
Methyl 4-methyl-3-(4-toluidinosulfonyl)thiophene-2-carboxylate
CID 2807966
Methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 16026519
Ethyl 3-[(2-fluorophenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 16026539
Methyl 3-{[2-(ethoxycarbonyl)phenyl]sulfamoyl}-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16026360
Ethyl 4-fluoro-3-[(2-fluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16026491
Ethyl 3-[(3-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16026668
Ethyl 3-[(2,5-dimethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16026670

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene?
The IUPAC name of 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene (CID 10293840) is 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene.
What is the SMILES notation for 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene?
The canonical SMILES for 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene is COC(=O)c1scc(-c2ccccc2)c1-c1ccc(NS(=O)[O-])c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene?
The InChIKey is MZZRNWRAGBPKNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FNO4S2/c1-24-18(21)17-16(13(10-25-17)11-5-3-2-4-6-11)12-7-8-15(14(19)9-12)20-26(22)23/h2-10,20H,1H3,(H,22,23)/p-1.
What are the key properties of 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene?
3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene has a molecular weight of 390.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene is sourced from PubChem (CID 10293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).