tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C29H25NO4S — CID 123265198

IUPACtert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILES[C-]#[N+]c1ccccc1-c1sc2cc(OC)ccc2c1Oc1ccc(/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H25NO4S/c1-29(2,3)34-26(31)17-12-19-10-13-20(14-11-19)33-27-23-16-15-21(32-5)18-25(23)35-28(27)22-8-6-7-9-24(22)30-4/h6-18H,1-3,5H3/b17-12+
InChIKeyPBNVONZIFZGOMP-SFQUDFHCSA-N
MW483.59 g/mol
LogP8.27
Rot. Bonds6

About tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123265198) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID123265198
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Nametert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILES[C-]#[N+]c1ccccc1-c1sc2cc(OC)ccc2c1Oc1ccc(/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H25NO4S/c1-29(2,3)34-26(31)17-12-19-10-13-20(14-11-19)33-27-23-16-15-21(32-5)18-25(23)35-28(27)22-8-6-7-9-24(22)30-4/h6-18H,1-3,5H3/b17-12+
InChIKeyPBNVONZIFZGOMP-SFQUDFHCSA-N
XLogP8.27
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 90343094
(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118574954
3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 123262733
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 123339946
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
6-methoxy-2-[2-(methoxymethyl)phenyl]-3-phenoxy-1-benzothiophene
CID 141409047
(E)-3-[4-[[2-[2-(1-fluoro-2-methylprop-2-enyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 134288096
tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate
CID 75253349
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123265198) is tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is [C-]#[N+]c1ccccc1-c1sc2cc(OC)ccc2c1Oc1ccc(/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is PBNVONZIFZGOMP-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H25NO4S/c1-29(2,3)34-26(31)17-12-19-10-13-20(14-11-19)33-27-23-16-15-21(32-5)18-25(23)35-28(27)22-8-6-7-9-24(22)30-4/h6-18H,1-3,5H3/b17-12+.
What are the key properties of tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 483.59 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[[2-(2-isocyanophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123265198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).