ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate

C16H14O2S2 — CID 10425023

IUPACethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate
SMILESCCOC(=O)/C=C1\c2ccccc2SCc2ccsc21
InChIInChI=1S/C16H14O2S2/c1-2-18-15(17)9-13-12-5-3-4-6-14(12)20-10-11-7-8-19-16(11)13/h3-9H,2,10H2,1H3/b13-9+
InChIKeyFJPIWNCNLQAGHP-UKTHLTGXSA-N
MW302.42 g/mol
LogP4.35
Rot. Bonds2

About ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate

ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate (PubChem CID 10425023) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate
PubChem CID10425023
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Nameethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate
SMILESCCOC(=O)/C=C1\c2ccccc2SCc2ccsc21
InChIInChI=1S/C16H14O2S2/c1-2-18-15(17)9-13-12-5-3-4-6-14(12)20-10-11-7-8-19-16(11)13/h3-9H,2,10H2,1H3/b13-9+
InChIKeyFJPIWNCNLQAGHP-UKTHLTGXSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
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3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
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ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate
CID 142647601
ethyl 2-[4-[2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 54023622
ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate (CID 10425023) is ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate is CCOC(=O)/C=C1\c2ccccc2SCc2ccsc21.
What is the InChIKey of ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate?
The InChIKey is FJPIWNCNLQAGHP-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-2-18-15(17)9-13-12-5-3-4-6-14(12)20-10-11-7-8-19-16(11)13/h3-9H,2,10H2,1H3/b13-9+.
What are the key properties of ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate?
ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate has a molecular weight of 302.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate is sourced from PubChem (CID 10425023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).