[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid

C16H13FN2O2S3 — CID 68924743

IUPAC[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)C(=O)O
InChIInChI=1S/C16H13FN2O2S3/c1-19(16(20)21)8-11-7-13(12-3-2-5-18-14(12)17)15(24-11)23-10-4-6-22-9-10/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyIHOCYGJPOMDUED-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.27
Rot. Bonds5

About [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid

[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68924743) has the molecular formula C16H13FN2O2S3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68924743
Molecular FormulaC16H13FN2O2S3
Molecular Weight380.49 g/mol
Exact Mass380.01
IUPAC Name[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)C(=O)O
InChIInChI=1S/C16H13FN2O2S3/c1-19(16(20)21)8-11-7-13(12-3-2-5-18-14(12)17)15(24-11)23-10-4-6-22-9-10/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyIHOCYGJPOMDUED-UHFFFAOYSA-N
XLogP5.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate
CID 91526807
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68927065
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68729933
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723
tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
CID 86644405
4-(2-fluoro-3-pyridinyl)-5-(1H-imidazol-2-ylsulfanyl)thiophene-2-carbaldehyde
CID 86631606
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid
CID 172718870
[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
CID 90990164
[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924551
[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 68753040
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid (CID 68924743) is [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)C(=O)O.
What is the InChIKey of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is IHOCYGJPOMDUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S3/c1-19(16(20)21)8-11-7-13(12-3-2-5-18-14(12)17)15(24-11)23-10-4-6-22-9-10/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid?
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 380.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68924743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).