7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one

C19H16O5S2 — CID 90684753

IUPAC7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
SMILESCOc1ccc(C=CS(=O)(=O)c2cc3ccc(OC)cc3sc2=O)cc1
InChIInChI=1S/C19H16O5S2/c1-23-15-6-3-13(4-7-15)9-10-26(21,22)18-11-14-5-8-16(24-2)12-17(14)25-19(18)20/h3-12H,1-2H3
InChIKeyWQXNQPKRQYBRHI-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.72
Rot. Bonds5

About 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one

7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one (PubChem CID 90684753) has the molecular formula C19H16O5S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
PubChem CID90684753
Molecular FormulaC19H16O5S2
Molecular Weight388.47 g/mol
Exact Mass388.04
IUPAC Name7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
SMILESCOc1ccc(C=CS(=O)(=O)c2cc3ccc(OC)cc3sc2=O)cc1
InChIInChI=1S/C19H16O5S2/c1-23-15-6-3-13(4-7-15)9-10-26(21,22)18-11-14-5-8-16(24-2)12-17(14)25-19(18)20/h3-12H,1-2H3
InChIKeyWQXNQPKRQYBRHI-UHFFFAOYSA-N
XLogP3.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one?
The IUPAC name of 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one (CID 90684753) is 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one.
What is the SMILES notation for 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one?
The canonical SMILES for 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one is COc1ccc(C=CS(=O)(=O)c2cc3ccc(OC)cc3sc2=O)cc1.
What is the InChIKey of 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one?
The InChIKey is WQXNQPKRQYBRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S2/c1-23-15-6-3-13(4-7-15)9-10-26(21,22)18-11-14-5-8-16(24-2)12-17(14)25-19(18)20/h3-12H,1-2H3.
What are the key properties of 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one?
7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one has a molecular weight of 388.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one is sourced from PubChem (CID 90684753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).