(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

C22H18O5S — CID 67008250

IUPAC(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C\C(=O)CC(=O)c2cc3c(OC)cccc3sc2=O)cc1
InChIInChI=1S/C22H18O5S/c1-26-16-10-7-14(8-11-16)6-9-15(23)12-19(24)17-13-18-20(27-2)4-3-5-21(18)28-22(17)25/h3-11,13H,12H2,1-2H3/b9-6-
InChIKeyPUVFEBOAYUCCCH-TWGQIWQCSA-N
MW394.45 g/mol
LogP4.13
Rot. Bonds7

About (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 67008250) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID67008250
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C\C(=O)CC(=O)c2cc3c(OC)cccc3sc2=O)cc1
InChIInChI=1S/C22H18O5S/c1-26-16-10-7-14(8-11-16)6-9-15(23)12-19(24)17-13-18-20(27-2)4-3-5-21(18)28-22(17)25/h3-11,13H,12H2,1-2H3/b9-6-
InChIKeyPUVFEBOAYUCCCH-TWGQIWQCSA-N
XLogP4.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione
CID 67008930
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007884
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
CID 87235008
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 87235002
5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
(Z)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007967
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (CID 67008250) is (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is COc1ccc(/C=C\C(=O)CC(=O)c2cc3c(OC)cccc3sc2=O)cc1.
What is the InChIKey of (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is PUVFEBOAYUCCCH-TWGQIWQCSA-N. The full InChI is InChI=1S/C22H18O5S/c1-26-16-10-7-14(8-11-16)6-9-15(23)12-19(24)17-13-18-20(27-2)4-3-5-21(18)28-22(17)25/h3-11,13H,12H2,1-2H3/b9-6-.
What are the key properties of (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 394.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 67008250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).