ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate

C22H25NO3S — CID 67168573

IUPACethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)/C(=C/CCN(C)C)c1sccc1CO2
InChIInChI=1S/C22H25NO3S/c1-4-25-21(24)10-8-16-7-9-20-19(14-16)18(6-5-12-23(2)3)22-17(15-26-20)11-13-27-22/h6-11,13-14H,4-5,12,15H2,1-3H3/b10-8+,18-6-
InChIKeyXTBUXZJUUJSZOW-MZYYCJCJSA-N
MW383.51 g/mol
LogP4.60
Rot. Bonds6

About ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate

ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate (PubChem CID 67168573) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate
PubChem CID67168573
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Nameethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)/C(=C/CCN(C)C)c1sccc1CO2
InChIInChI=1S/C22H25NO3S/c1-4-25-21(24)10-8-16-7-9-20-19(14-16)18(6-5-12-23(2)3)22-17(15-26-20)11-13-27-22/h6-11,13-14H,4-5,12,15H2,1-3H3/b10-8+,18-6-
InChIKeyXTBUXZJUUJSZOW-MZYYCJCJSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate (CID 67168573) is ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)/C(=C/CCN(C)C)c1sccc1CO2.
What is the InChIKey of ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate?
The InChIKey is XTBUXZJUUJSZOW-MZYYCJCJSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-25-21(24)10-8-16-7-9-20-19(14-16)18(6-5-12-23(2)3)22-17(15-26-20)11-13-27-22/h6-11,13-14H,4-5,12,15H2,1-3H3/b10-8+,18-6-.
What are the key properties of ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate?
ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate has a molecular weight of 383.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate is sourced from PubChem (CID 67168573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).