(Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid

C16H14O3S — CID 155417250

IUPAC(Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid
SMILESC=Cc1c(/C(=C\CC)C(=O)O)sc2ccccc2c1=O
InChIInChI=1S/C16H14O3S/c1-3-7-12(16(18)19)15-10(4-2)14(17)11-8-5-6-9-13(11)20-15/h4-9H,2-3H2,1H3,(H,18,19)/b12-7+
InChIKeyQZSPXWKOAOZXSC-KPKJPENVSA-N
MW286.35 g/mol
LogP3.78
Rot. Bonds4

About (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid

(Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid (PubChem CID 155417250) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid
PubChem CID155417250
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid
SMILESC=Cc1c(/C(=C\CC)C(=O)O)sc2ccccc2c1=O
InChIInChI=1S/C16H14O3S/c1-3-7-12(16(18)19)15-10(4-2)14(17)11-8-5-6-9-13(11)20-15/h4-9H,2-3H2,1H3,(H,18,19)/b12-7+
InChIKeyQZSPXWKOAOZXSC-KPKJPENVSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid?
The IUPAC name of (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid (CID 155417250) is (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid?
The canonical SMILES for (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid is C=Cc1c(/C(=C\CC)C(=O)O)sc2ccccc2c1=O.
What is the InChIKey of (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid?
The InChIKey is QZSPXWKOAOZXSC-KPKJPENVSA-N. The full InChI is InChI=1S/C16H14O3S/c1-3-7-12(16(18)19)15-10(4-2)14(17)11-8-5-6-9-13(11)20-15/h4-9H,2-3H2,1H3,(H,18,19)/b12-7+.
What are the key properties of (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid?
(Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid has a molecular weight of 286.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-ethenyl-4-oxothiochromen-2-yl)pent-2-enoic acid is sourced from PubChem (CID 155417250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).