5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one

C22H20O7S2 — CID 66811185

IUPAC5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
SMILESCOc1ccc(/C=C\C(=O)CS(=O)(=O)c2cc3c(OC)cc(OC)cc3sc2=O)cc1
InChIInChI=1S/C22H20O7S2/c1-27-16-8-5-14(6-9-16)4-7-15(23)13-31(25,26)21-12-18-19(29-3)10-17(28-2)11-20(18)30-22(21)24/h4-12H,13H2,1-3H3/b7-4-
InChIKeyBLZGSDZGFNECHC-DAXSKMNVSA-N
MW460.53 g/mol
LogP3.34
Rot. Bonds8

About 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one

5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one (PubChem CID 66811185) has the molecular formula C22H20O7S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
PubChem CID66811185
Molecular FormulaC22H20O7S2
Molecular Weight460.53 g/mol
Exact Mass460.07
IUPAC Name5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
SMILESCOc1ccc(/C=C\C(=O)CS(=O)(=O)c2cc3c(OC)cc(OC)cc3sc2=O)cc1
InChIInChI=1S/C22H20O7S2/c1-27-16-8-5-14(6-9-16)4-7-15(23)13-31(25,26)21-12-18-19(29-3)10-17(28-2)11-20(18)30-22(21)24/h4-12H,13H2,1-3H3/b7-4-
InChIKeyBLZGSDZGFNECHC-DAXSKMNVSA-N
XLogP3.34
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
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
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
CID 90684753
(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007884
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164613
7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
CID 91249027

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
The IUPAC name of 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one (CID 66811185) is 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
The canonical SMILES for 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one is COc1ccc(/C=C\C(=O)CS(=O)(=O)c2cc3c(OC)cc(OC)cc3sc2=O)cc1.
What is the InChIKey of 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
The InChIKey is BLZGSDZGFNECHC-DAXSKMNVSA-N. The full InChI is InChI=1S/C22H20O7S2/c1-27-16-8-5-14(6-9-16)4-7-15(23)13-31(25,26)21-12-18-19(29-3)10-17(28-2)11-20(18)30-22(21)24/h4-12H,13H2,1-3H3/b7-4-.
What are the key properties of 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one?
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one has a molecular weight of 460.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one is sourced from PubChem (CID 66811185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).