tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate

C35H31ClFN3O4S — CID 68694587

IUPACtert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cc2ccc(C(F)C(=O)NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C35H31ClFN3O4S/c1-35(2,3)44-34(43)40-27-16-13-23(22-7-5-4-6-8-22)17-28(27)39-32(41)30-18-24-11-12-25(19-29(24)45-30)31(37)33(42)38-20-21-9-14-26(36)15-10-21/h4-19,31H,20H2,1-3H3,(H,38,42)(H,39,41)(H,40,43)
InChIKeyGXWSHYBDBVNWMT-UHFFFAOYSA-N
MW644.17 g/mol
LogP9.15
Rot. Bonds8

About tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate

tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 68694587) has the molecular formula C35H31ClFN3O4S and a molecular weight of 644.17 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate
PubChem CID68694587
Molecular FormulaC35H31ClFN3O4S
Molecular Weight644.17 g/mol
Exact Mass643.17
IUPAC Nametert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cc2ccc(C(F)C(=O)NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C35H31ClFN3O4S/c1-35(2,3)44-34(43)40-27-16-13-23(22-7-5-4-6-8-22)17-28(27)39-32(41)30-18-24-11-12-25(19-29(24)45-30)31(37)33(42)38-20-21-9-14-26(36)15-10-21/h4-19,31H,20H2,1-3H3,(H,38,42)(H,39,41)(H,40,43)
InChIKeyGXWSHYBDBVNWMT-UHFFFAOYSA-N
XLogP9.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.17
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 68694547
pyridin-2-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 59627339
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
CID 168792583
N-(2-aminophenyl)-6-[1-[(4-chlorobenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 68698793
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate
CID 67165098
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25032862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate (CID 68694587) is tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cc2ccc(C(F)C(=O)NCc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is GXWSHYBDBVNWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN3O4S/c1-35(2,3)44-34(43)40-27-16-13-23(22-7-5-4-6-8-22)17-28(27)39-32(41)30-18-24-11-12-25(19-29(24)45-30)31(37)33(42)38-20-21-9-14-26(36)15-10-21/h4-19,31H,20H2,1-3H3,(H,38,42)(H,39,41)(H,40,43).
What are the key properties of tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 644.17 g/mol, XLogP of 9.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[2-[(4-chlorophenyl)methylamino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 68694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).