5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol

C13H14FNO2S2 — CID 143172722

IUPAC5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol
SMILESCN(S)c1cc(-c2ccc(F)cc2)sc1C=O.CO
InChIInChI=1S/C12H10FNOS2.CH4O/c1-14(16)10-6-11(17-12(10)7-15)8-2-4-9(13)5-3-8;1-2/h2-7,16H,1H3;2H,1H3
InChIKeyRXZMOPHLWUCZGL-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.26
Rot. Bonds3

About 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol

5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol (PubChem CID 143172722) has the molecular formula C13H14FNO2S2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol
PubChem CID143172722
Molecular FormulaC13H14FNO2S2
Molecular Weight299.39 g/mol
Exact Mass299.04
IUPAC Name5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol
SMILESCN(S)c1cc(-c2ccc(F)cc2)sc1C=O.CO
InChIInChI=1S/C12H10FNOS2.CH4O/c1-14(16)10-6-11(17-12(10)7-15)8-2-4-9(13)5-3-8;1-2/h2-7,16H,1H3;2H,1H3
InChIKeyRXZMOPHLWUCZGL-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-3-methylthiophene-2-carbaldehyde
CID 58387757
4,10-bis(4-fluorophenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 138460263
3-[5-(4-fluorophenyl)thiophen-2-yl]benzaldehyde
CID 122476336
4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
CID 163587112
N-(2-formyl-5-phenylthiophen-3-yl)-3-methyl-N-propan-2-ylcyclopent-3-ene-1-carboxamide;methanol
CID 142192584
methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 59481701
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
3-[5-(4-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79726680
N-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]-N,N',2-trimethylpentane-1,5-diamine
CID 142905098
N-[5-(4-chlorophenyl)-2-formylthiophen-3-yl]prop-2-enamide
CID 166904135
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol?
The IUPAC name of 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol (CID 143172722) is 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol?
The canonical SMILES for 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol is CN(S)c1cc(-c2ccc(F)cc2)sc1C=O.CO.
What is the InChIKey of 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol?
The InChIKey is RXZMOPHLWUCZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNOS2.CH4O/c1-14(16)10-6-11(17-12(10)7-15)8-2-4-9(13)5-3-8;1-2/h2-7,16H,1H3;2H,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol?
5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol has a molecular weight of 299.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[methyl(sulfanyl)amino]thiophene-2-carbaldehyde;methanol is sourced from PubChem (CID 143172722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).