(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

C21H15IO4S — CID 67007884

IUPAC(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)c2cc3ccc(I)cc3sc2=O)cc1
InChIInChI=1S/C21H15IO4S/c1-26-17-8-3-13(4-9-17)2-7-16(23)12-19(24)18-10-14-5-6-15(22)11-20(14)27-21(18)25/h2-11H,12H2,1H3/b7-2+
InChIKeyWBTZHUGRKHXMRE-FARCUNLSSA-N
MW490.32 g/mol
LogP4.73
Rot. Bonds6

About (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 67007884) has the molecular formula C21H15IO4S and a molecular weight of 490.32 g/mol. Its IUPAC name is (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID67007884
Molecular FormulaC21H15IO4S
Molecular Weight490.32 g/mol
Exact Mass489.97
IUPAC Name(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)c2cc3ccc(I)cc3sc2=O)cc1
InChIInChI=1S/C21H15IO4S/c1-26-17-8-3-13(4-9-17)2-7-16(23)12-19(24)18-10-14-5-6-15(22)11-20(14)27-21(18)25/h2-11H,12H2,1H3/b7-2+
InChIKeyWBTZHUGRKHXMRE-FARCUNLSSA-N
XLogP4.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
CID 91249027
(Z)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007967
7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007897
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (CID 67007884) is (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is COc1ccc(/C=C/C(=O)CC(=O)c2cc3ccc(I)cc3sc2=O)cc1.
What is the InChIKey of (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is WBTZHUGRKHXMRE-FARCUNLSSA-N. The full InChI is InChI=1S/C21H15IO4S/c1-26-17-8-3-13(4-9-17)2-7-16(23)12-19(24)18-10-14-5-6-15(22)11-20(14)27-21(18)25/h2-11H,12H2,1H3/b7-2+.
What are the key properties of (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 490.32 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 67007884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).