6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one

C20H15IO5S2 — CID 66811427

IUPAC6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
SMILESCOc1ccc(/C=C/C(=O)CS(=O)(=O)c2cc3cc(I)ccc3sc2=O)cc1
InChIInChI=1S/C20H15IO5S2/c1-26-17-7-3-13(4-8-17)2-6-16(22)12-28(24,25)19-11-14-10-15(21)5-9-18(14)27-20(19)23/h2-11H,12H2,1H3/b6-2+
InChIKeyKCEFEVWSROLUGM-QHHAFSJGSA-N
MW526.37 g/mol
LogP3.93
Rot. Bonds6

About 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one

6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one (PubChem CID 66811427) has the molecular formula C20H15IO5S2 and a molecular weight of 526.37 g/mol. Its IUPAC name is 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one.

Molecular Properties

Compound Name6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
PubChem CID66811427
Molecular FormulaC20H15IO5S2
Molecular Weight526.37 g/mol
Exact Mass525.94
IUPAC Name6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
SMILESCOc1ccc(/C=C/C(=O)CS(=O)(=O)c2cc3cc(I)ccc3sc2=O)cc1
InChIInChI=1S/C20H15IO5S2/c1-26-17-7-3-13(4-8-17)2-6-16(22)12-28(24,25)19-11-14-10-15(21)5-9-18(14)27-20(19)23/h2-11H,12H2,1H3/b6-2+
InChIKeyKCEFEVWSROLUGM-QHHAFSJGSA-N
XLogP3.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185
7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
CID 91249027
(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007884
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164613
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 73004920
5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
CID 90684753
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
The IUPAC name of 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one (CID 66811427) is 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one.
What is the SMILES notation for 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
The canonical SMILES for 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one is COc1ccc(/C=C/C(=O)CS(=O)(=O)c2cc3cc(I)ccc3sc2=O)cc1.
What is the InChIKey of 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
The InChIKey is KCEFEVWSROLUGM-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H15IO5S2/c1-26-17-7-3-13(4-8-17)2-6-16(22)12-28(24,25)19-11-14-10-15(21)5-9-18(14)27-20(19)23/h2-11H,12H2,1H3/b6-2+.
What are the key properties of 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one has a molecular weight of 526.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one is sourced from PubChem (CID 66811427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).