[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate

C20H21FN2O2S3 — CID 91526807

IUPAC[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)C(C)(C)C
InChIInChI=1S/C20H21FN2O2S3/c1-20(2,3)23(4)19(24)25-11-14-10-16(15-6-5-8-22-17(15)21)18(28-14)27-13-7-9-26-12-13/h5-10,12H,11H2,1-4H3
InChIKeyKSHSJBHOGKJETL-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.53
Rot. Bonds5

About [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate

[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 91526807) has the molecular formula C20H21FN2O2S3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate
PubChem CID91526807
Molecular FormulaC20H21FN2O2S3
Molecular Weight436.60 g/mol
Exact Mass436.07
IUPAC Name[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)C(C)(C)C
InChIInChI=1S/C20H21FN2O2S3/c1-20(2,3)23(4)19(24)25-11-14-10-16(15-6-5-8-22-17(15)21)18(28-14)27-13-7-9-26-12-13/h5-10,12H,11H2,1-4H3
InChIKeyKSHSJBHOGKJETL-UHFFFAOYSA-N
XLogP6.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate (CID 91526807) is [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1cc(-c2cccnc2F)c(Sc2ccsc2)s1)C(C)(C)C.
What is the InChIKey of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The InChIKey is KSHSJBHOGKJETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S3/c1-20(2,3)23(4)19(24)25-11-14-10-16(15-6-5-8-22-17(15)21)18(28-14)27-13-7-9-26-12-13/h5-10,12H,11H2,1-4H3.
What are the key properties of [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate?
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 436.60 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 91526807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).