ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate

C18H18O4S — CID 135014800

IUPACethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1sc2ccccc2c1/C=C/C(=O)OCC
InChIInChI=1S/C18H18O4S/c1-3-21-17(19)11-9-14-13-7-5-6-8-15(13)23-16(14)10-12-18(20)22-4-2/h5-12H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyXZNQJANIYKEVRL-WGDLNXRISA-N
MW330.41 g/mol
LogP4.05
Rot. Bonds6

About ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate

ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate (PubChem CID 135014800) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
PubChem CID135014800
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Nameethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1sc2ccccc2c1/C=C/C(=O)OCC
InChIInChI=1S/C18H18O4S/c1-3-21-17(19)11-9-14-13-7-5-6-8-15(13)23-16(14)10-12-18(20)22-4-2/h5-12H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyXZNQJANIYKEVRL-WGDLNXRISA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721548
ethyl (E)-3-[2-(2-hydroxyethyl)naphthalen-1-yl]prop-2-enoate
CID 102309016
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557659
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate (CID 135014800) is ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1sc2ccccc2c1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate?
The InChIKey is XZNQJANIYKEVRL-WGDLNXRISA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-21-17(19)11-9-14-13-7-5-6-8-15(13)23-16(14)10-12-18(20)22-4-2/h5-12H,3-4H2,1-2H3/b11-9+,12-10+.
What are the key properties of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate?
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate has a molecular weight of 330.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate is sourced from PubChem (CID 135014800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).