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

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

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate
CID 68694587
tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160993478
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate
CID 167763095
ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate
CID 143517128
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
CID 168792583

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).