ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate

C15H14O4S — CID 744370

IUPACethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12
InChIInChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+
InChIKeyDSVYARVFQKRRBA-CSKARUKUSA-N
MW290.34 g/mol
LogP3.35
Rot. Bonds4

About ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate

ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate (PubChem CID 744370) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate
PubChem CID744370
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Nameethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12
InChIInChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+
InChIKeyDSVYARVFQKRRBA-CSKARUKUSA-N
XLogP3.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate (CID 744370) is ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate is CCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12.
What is the InChIKey of ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate?
The InChIKey is DSVYARVFQKRRBA-CSKARUKUSA-N. The full InChI is InChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate?
ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate has a molecular weight of 290.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-oxochromen-4-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 744370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).