tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

C26H24FN3O4S2 — CID 68694547

IUPACtert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(C(F)C(N)=O)cc2s1
InChIInChI=1S/C26H24FN3O4S2/c1-26(2,3)34-25(33)30-17-9-8-14(19-5-4-10-35-19)11-18(17)29-24(32)21-12-15-6-7-16(13-20(15)36-21)22(27)23(28)31/h4-13,22H,1-3H3,(H2,28,31)(H,29,32)(H,30,33)
InChIKeySGPVQCGGCBZTBE-UHFFFAOYSA-N
MW525.63 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 68694547) has the molecular formula C26H24FN3O4S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID68694547
Molecular FormulaC26H24FN3O4S2
Molecular Weight525.63 g/mol
Exact Mass525.12
IUPAC Nametert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(C(F)C(N)=O)cc2s1
InChIInChI=1S/C26H24FN3O4S2/c1-26(2,3)34-25(33)30-17-9-8-14(19-5-4-10-35-19)11-18(17)29-24(32)21-12-15-6-7-16(13-20(15)36-21)22(27)23(28)31/h4-13,22H,1-3H3,(H2,28,31)(H,29,32)(H,30,33)
InChIKeySGPVQCGGCBZTBE-UHFFFAOYSA-N
XLogP6.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 68694547) is tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(C(F)C(N)=O)cc2s1.
What is the InChIKey of tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is SGPVQCGGCBZTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S2/c1-26(2,3)34-25(33)30-17-9-8-14(19-5-4-10-35-19)11-18(17)29-24(32)21-12-15-6-7-16(13-20(15)36-21)22(27)23(28)31/h4-13,22H,1-3H3,(H2,28,31)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 525.63 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 68694547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).