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

C23H23F2NO3S — CID 58817489

IUPACtert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1c(F)cccc1F)c1cc2ccccc2s1
InChIInChI=1S/C23H23F2NO3S/c1-23(2,3)29-22(28)26-17(20-13-14-7-4-5-10-19(14)30-20)11-12-18(27)21-15(24)8-6-9-16(21)25/h4-10,13,17H,11-12H2,1-3H3,(H,26,28)
InChIKeyLKAYLLUOIGOWEH-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.41
Rot. Bonds6

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

tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate (PubChem CID 58817489) has the molecular formula C23H23F2NO3S and a molecular weight of 431.50 g/mol. Its IUPAC name is tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate
PubChem CID58817489
Molecular FormulaC23H23F2NO3S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Nametert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1c(F)cccc1F)c1cc2ccccc2s1
InChIInChI=1S/C23H23F2NO3S/c1-23(2,3)29-22(28)26-17(20-13-14-7-4-5-10-19(14)30-20)11-12-18(27)21-15(24)8-6-9-16(21)25/h4-10,13,17H,11-12H2,1-3H3,(H,26,28)
InChIKeyLKAYLLUOIGOWEH-UHFFFAOYSA-N
XLogP6.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate (CID 58817489) is tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NC(CCC(=O)c1c(F)cccc1F)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate?
The InChIKey is LKAYLLUOIGOWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3S/c1-23(2,3)29-22(28)26-17(20-13-14-7-4-5-10-19(14)30-20)11-12-18(27)21-15(24)8-6-9-16(21)25/h4-10,13,17H,11-12H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate?
tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate has a molecular weight of 431.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-benzothiophen-2-yl)-4-(2,6-difluorophenyl)-4-oxobutyl]carbamate is sourced from PubChem (CID 58817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).