[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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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).