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

C21H22FN3O4S2 — CID 68730320

IUPACtert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)29-20(26)25(4)13-14-11-17(31(27,28)15-7-5-9-23-12-15)18(30-14)16-8-6-10-24-19(16)22/h5-12H,13H2,1-4H3
InChIKeyMRKBXEGSKFYHHH-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.54
Rot. Bonds5

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

tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68730320) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68730320
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Nametert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)29-20(26)25(4)13-14-11-17(31(27,28)15-7-5-9-23-12-15)18(30-14)16-8-6-10-24-19(16)22/h5-12H,13H2,1-4H3
InChIKeyMRKBXEGSKFYHHH-UHFFFAOYSA-N
XLogP4.54
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68730320) is tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is MRKBXEGSKFYHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-21(2,3)29-20(26)25(4)13-14-11-17(31(27,28)15-7-5-9-23-12-15)18(30-14)16-8-6-10-24-19(16)22/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 463.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68730320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).