tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate

C19H21F2NO3S — CID 58817497

IUPACtert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C19H21F2NO3S/c1-19(2,3)25-18(24)22-14(16-8-5-11-26-16)9-10-15(23)17-12(20)6-4-7-13(17)21/h4-8,11,14H,9-10H2,1-3H3,(H,22,24)
InChIKeyYJIMWOCIEOYUCZ-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate

tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate (PubChem CID 58817497) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate
PubChem CID58817497
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Nametert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C19H21F2NO3S/c1-19(2,3)25-18(24)22-14(16-8-5-11-26-16)9-10-15(23)17-12(20)6-4-7-13(17)21/h4-8,11,14H,9-10H2,1-3H3,(H,22,24)
InChIKeyYJIMWOCIEOYUCZ-UHFFFAOYSA-N
XLogP5.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate (CID 58817497) is tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate is CC(C)(C)OC(=O)NC(CCC(=O)c1c(F)cccc1F)c1cccs1.
What is the InChIKey of tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate?
The InChIKey is YJIMWOCIEOYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-19(2,3)25-18(24)22-14(16-8-5-11-26-16)9-10-15(23)17-12(20)6-4-7-13(17)21/h4-8,11,14H,9-10H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate?
tert-butyl N-[4-(2,6-difluorophenyl)-4-oxo-1-thiophen-2-ylbutyl]carbamate has a molecular weight of 381.44 g/mol, XLogP of 5.26, 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)-4-oxo-1-thiophen-2-ylbutyl]carbamate is sourced from PubChem (CID 58817497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).