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

C23H23FN2O5S2 — CID 86631629

IUPACtert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C=O)c2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H23FN2O5S2/c1-23(2,3)31-22(28)26(4)13-16-12-19(18-9-6-10-25-20(18)24)21(32-16)33(29,30)17-8-5-7-15(11-17)14-27/h5-12,14H,13H2,1-4H3
InChIKeyYYYIPBCIZYMNTE-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.96
Rot. Bonds6

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

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 86631629) has the molecular formula C23H23FN2O5S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID86631629
Molecular FormulaC23H23FN2O5S2
Molecular Weight490.58 g/mol
Exact Mass490.10
IUPAC Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C=O)c2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H23FN2O5S2/c1-23(2,3)31-22(28)26(4)13-16-12-19(18-9-6-10-25-20(18)24)21(32-16)33(29,30)17-8-5-7-15(11-17)14-27/h5-12,14H,13H2,1-4H3
InChIKeyYYYIPBCIZYMNTE-UHFFFAOYSA-N
XLogP4.96
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 86631629) is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(C=O)c2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is YYYIPBCIZYMNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S2/c1-23(2,3)31-22(28)26(4)13-16-12-19(18-9-6-10-25-20(18)24)21(32-16)33(29,30)17-8-5-7-15(11-17)14-27/h5-12,14H,13H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 490.58 g/mol, XLogP of 4.96, 6 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-(3-formylphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86631629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).