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

C24H30N2O4S — CID 143528702

IUPACtert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)/N=C(\N)c1cc2c(OC(CO)c3ccccc3)cccc2s1
InChIInChI=1S/C22H24N2O4S.C2H6/c1-22(2,3)28-21(26)24-20(23)19-12-15-16(10-7-11-18(15)29-19)27-17(13-25)14-8-5-4-6-9-14;1-2/h4-12,17,25H,13H2,1-3H3,(H2,23,24,26);1-2H3
InChIKeyUTFROWHQPQXICT-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.68
Rot. Bonds5

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

tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane (PubChem CID 143528702) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
PubChem CID143528702
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nametert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)/N=C(\N)c1cc2c(OC(CO)c3ccccc3)cccc2s1
InChIInChI=1S/C22H24N2O4S.C2H6/c1-22(2,3)28-21(26)24-20(23)19-12-15-16(10-7-11-18(15)29-19)27-17(13-25)14-8-5-4-6-9-14;1-2/h4-12,17,25H,13H2,1-3H3,(H2,23,24,26);1-2H3
InChIKeyUTFROWHQPQXICT-UHFFFAOYSA-N
XLogP5.68
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.68
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-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528711
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-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
N-[(1S,2S)-1-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-1-phenylpropan-2-yl]-N-methylacetamide;formic acid
CID 158898991
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 45103481
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
CID 59733687
tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate
CID 123574369
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 25185789

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
The IUPAC name of tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane (CID 143528702) is tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane is CC.CC(C)(C)OC(=O)/N=C(\N)c1cc2c(OC(CO)c3ccccc3)cccc2s1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
The InChIKey is UTFROWHQPQXICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S.C2H6/c1-22(2,3)28-21(26)24-20(23)19-12-15-16(10-7-11-18(15)29-19)27-17(13-25)14-8-5-4-6-9-14;1-2/h4-12,17,25H,13H2,1-3H3,(H2,23,24,26);1-2H3.
What are the key properties of tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane?
tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane has a molecular weight of 442.58 g/mol, XLogP of 5.68, 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-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane is sourced from PubChem (CID 143528702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).