tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate

C20H23F2NO3S — CID 58817495

IUPACtert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate
SMILESCc1ccsc1C(CCC(=O)c1c(F)cccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23F2NO3S/c1-12-10-11-27-18(12)15(23-19(25)26-20(2,3)4)8-9-16(24)17-13(21)6-5-7-14(17)22/h5-7,10-11,15H,8-9H2,1-4H3,(H,23,25)
InChIKeyGNXBIIRSUUVNHQ-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate

tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate (PubChem CID 58817495) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate
PubChem CID58817495
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Nametert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate
SMILESCc1ccsc1C(CCC(=O)c1c(F)cccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23F2NO3S/c1-12-10-11-27-18(12)15(23-19(25)26-20(2,3)4)8-9-16(24)17-13(21)6-5-7-14(17)22/h5-7,10-11,15H,8-9H2,1-4H3,(H,23,25)
InChIKeyGNXBIIRSUUVNHQ-UHFFFAOYSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate (CID 58817495) is tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate is Cc1ccsc1C(CCC(=O)c1c(F)cccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate?
The InChIKey is GNXBIIRSUUVNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-12-10-11-27-18(12)15(23-19(25)26-20(2,3)4)8-9-16(24)17-13(21)6-5-7-14(17)22/h5-7,10-11,15H,8-9H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate?
tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate has a molecular weight of 395.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)-4-oxobutyl]carbamate is sourced from PubChem (CID 58817495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).