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

C23H25FN2O4S2 — CID 68730083

IUPACtert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1cccnc1F
InChIInChI=1S/C23H25FN2O4S2/c1-15-18(14-26(5)22(27)30-23(2,3)4)31-21(19(15)17-12-9-13-25-20(17)24)32(28,29)16-10-7-6-8-11-16/h6-13H,14H2,1-5H3
InChIKeyONFNPJXXEINRRO-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.46
Rot. Bonds5

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

tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68730083) has the molecular formula C23H25FN2O4S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68730083
Molecular FormulaC23H25FN2O4S2
Molecular Weight476.60 g/mol
Exact Mass476.12
IUPAC Nametert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1cccnc1F
InChIInChI=1S/C23H25FN2O4S2/c1-15-18(14-26(5)22(27)30-23(2,3)4)31-21(19(15)17-12-9-13-25-20(17)24)32(28,29)16-10-7-6-8-11-16/h6-13H,14H2,1-5H3
InChIKeyONFNPJXXEINRRO-UHFFFAOYSA-N
XLogP5.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68730083) is tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate is Cc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1cccnc1F.
What is the InChIKey of tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is ONFNPJXXEINRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S2/c1-15-18(14-26(5)22(27)30-23(2,3)4)31-21(19(15)17-12-9-13-25-20(17)24)32(28,29)16-10-7-6-8-11-16/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 476.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68730083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).