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

C20H21FN2O4S3 — CID 68729933

IUPACtert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21FN2O4S3/c1-20(2,3)27-19(24)23(4)11-13-10-16(15-6-5-8-22-17(15)21)18(29-13)30(25,26)14-7-9-28-12-14/h5-10,12H,11H2,1-4H3
InChIKeyKRPQBVPJBHNDEW-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.21
Rot. Bonds5

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

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68729933) has the molecular formula C20H21FN2O4S3 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68729933
Molecular FormulaC20H21FN2O4S3
Molecular Weight468.60 g/mol
Exact Mass468.06
IUPAC Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21FN2O4S3/c1-20(2,3)27-19(24)23(4)11-13-10-16(15-6-5-8-22-17(15)21)18(29-13)30(25,26)14-7-9-28-12-14/h5-10,12H,11H2,1-4H3
InChIKeyKRPQBVPJBHNDEW-UHFFFAOYSA-N
XLogP5.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.21
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-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68729933) is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccsc2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is KRPQBVPJBHNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S3/c1-20(2,3)27-19(24)23(4)11-13-10-16(15-6-5-8-22-17(15)21)18(29-13)30(25,26)14-7-9-28-12-14/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 468.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68729933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).