[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate

C20H23FN4O2S2 — CID 68753040

IUPAC[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(-c2cccnc2F)c(Sc2nccn2C)s1)C(C)(C)C
InChIInChI=1S/C20H23FN4O2S2/c1-20(2,3)15(27-19(26)22-4)14-11-13(12-7-6-8-23-16(12)21)17(28-14)29-18-24-9-10-25(18)5/h6-11,15H,1-5H3,(H,22,26)
InChIKeyJIJKIDHXFKVUTD-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.28
Rot. Bonds5

About [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate

[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate (PubChem CID 68753040) has the molecular formula C20H23FN4O2S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
PubChem CID68753040
Molecular FormulaC20H23FN4O2S2
Molecular Weight434.56 g/mol
Exact Mass434.12
IUPAC Name[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(-c2cccnc2F)c(Sc2nccn2C)s1)C(C)(C)C
InChIInChI=1S/C20H23FN4O2S2/c1-20(2,3)15(27-19(26)22-4)14-11-13(12-7-6-8-23-16(12)21)17(28-14)29-18-24-9-10-25(18)5/h6-11,15H,1-5H3,(H,22,26)
InChIKeyJIJKIDHXFKVUTD-UHFFFAOYSA-N
XLogP5.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The IUPAC name of [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate (CID 68753040) is [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate.
What is the SMILES notation for [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The canonical SMILES for [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate is CNC(=O)OC(c1cc(-c2cccnc2F)c(Sc2nccn2C)s1)C(C)(C)C.
What is the InChIKey of [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The InChIKey is JIJKIDHXFKVUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S2/c1-20(2,3)15(27-19(26)22-4)14-11-13(12-7-6-8-23-16(12)21)17(28-14)29-18-24-9-10-25(18)5/h6-11,15H,1-5H3,(H,22,26).
What are the key properties of [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
[1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate has a molecular weight of 434.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfanylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate is sourced from PubChem (CID 68753040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).