tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate

C21H23N3O3S — CID 139314944

IUPACtert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(C#N)=C/c1cc2ccc(N(CCO)CCC#N)cc2s1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)27-20(26)16(14-23)12-18-11-15-5-6-17(13-19(15)28-18)24(9-10-25)8-4-7-22/h5-6,11-13,25H,4,8-10H2,1-3H3/b16-12+
InChIKeyKISSBEMKQGQYBC-FOWTUZBSSA-N
MW397.50 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate

tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate (PubChem CID 139314944) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate
PubChem CID139314944
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nametert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(C#N)=C/c1cc2ccc(N(CCO)CCC#N)cc2s1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)27-20(26)16(14-23)12-18-11-15-5-6-17(13-19(15)28-18)24(9-10-25)8-4-7-22/h5-6,11-13,25H,4,8-10H2,1-3H3/b16-12+
InChIKeyKISSBEMKQGQYBC-FOWTUZBSSA-N
XLogP3.86
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate (CID 139314944) is tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate is CC(C)(C)OC(=O)/C(C#N)=C/c1cc2ccc(N(CCO)CCC#N)cc2s1.
What is the InChIKey of tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate?
The InChIKey is KISSBEMKQGQYBC-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)27-20(26)16(14-23)12-18-11-15-5-6-17(13-19(15)28-18)24(9-10-25)8-4-7-22/h5-6,11-13,25H,4,8-10H2,1-3H3/b16-12+.
What are the key properties of tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate?
tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate has a molecular weight of 397.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 139314944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).