tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane

C24H31N3O3S — CID 143528711

IUPACtert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)/N=C(\N)c1cc2c(OC(CN)c3ccccc3)cccc2s1
InChIInChI=1S/C22H25N3O3S.C2H6/c1-22(2,3)28-21(26)25-20(24)19-12-15-16(10-7-11-18(15)29-19)27-17(13-23)14-8-5-4-6-9-14;1-2/h4-12,17H,13,23H2,1-3H3,(H2,24,25,26);1-2H3
InChIKeyOOVBDODAERXXIP-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane

tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane (PubChem CID 143528711) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
PubChem CID143528711
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Nametert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)/N=C(\N)c1cc2c(OC(CN)c3ccccc3)cccc2s1
InChIInChI=1S/C22H25N3O3S.C2H6/c1-22(2,3)28-21(26)25-20(24)19-12-15-16(10-7-11-18(15)29-19)27-17(13-23)14-8-5-4-6-9-14;1-2/h4-12,17H,13,23H2,1-3H3,(H2,24,25,26);1-2H3
InChIKeyOOVBDODAERXXIP-UHFFFAOYSA-N
XLogP5.65
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528702
methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
CID 97170220
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
CID 89153157
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
2-[(2-methylpropan-2-yl)oxy]-2-phenylethanamine
CID 58172290
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
CID 143528697
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 45103481
N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
CID 158898991
2-phenyl-2-(2-propan-2-ylphenoxy)ethanamine
CID 55017685
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
CID 59733687
tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
CID 163225730

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
The IUPAC name of tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane (CID 143528711) is tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane is CC.CC(C)(C)OC(=O)/N=C(\N)c1cc2c(OC(CN)c3ccccc3)cccc2s1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
The InChIKey is OOVBDODAERXXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S.C2H6/c1-22(2,3)28-21(26)25-20(24)19-12-15-16(10-7-11-18(15)29-19)27-17(13-23)14-8-5-4-6-9-14;1-2/h4-12,17H,13,23H2,1-3H3,(H2,24,25,26);1-2H3.
What are the key properties of tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane has a molecular weight of 441.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane is sourced from PubChem (CID 143528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).