7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one

C35H28O5S2 — CID 155236230

IUPAC7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one
SMILESCc1ccc(-c2cc3ccc(OCC(O)COc4ccc5cc(-c6ccc(C)cc6)c(=O)sc5c4)cc3sc2=O)cc1
InChIInChI=1S/C35H28O5S2/c1-21-3-7-23(8-4-21)30-15-25-11-13-28(17-32(25)41-34(30)37)39-19-27(36)20-40-29-14-12-26-16-31(35(38)42-33(26)18-29)24-9-5-22(2)6-10-24/h3-18,27,36H,19-20H2,1-2H3
InChIKeyKGFBNDRNAGHDGM-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.61
Rot. Bonds8

About 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one

7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one (PubChem CID 155236230) has the molecular formula C35H28O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one
PubChem CID155236230
Molecular FormulaC35H28O5S2
Molecular Weight592.74 g/mol
Exact Mass592.14
IUPAC Name7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one
SMILESCc1ccc(-c2cc3ccc(OCC(O)COc4ccc5cc(-c6ccc(C)cc6)c(=O)sc5c4)cc3sc2=O)cc1
InChIInChI=1S/C35H28O5S2/c1-21-3-7-23(8-4-21)30-15-25-11-13-28(17-32(25)41-34(30)37)39-19-27(36)20-40-29-14-12-26-16-31(35(38)42-33(26)18-29)24-9-5-22(2)6-10-24/h3-18,27,36H,19-20H2,1-2H3
InChIKeyKGFBNDRNAGHDGM-UHFFFAOYSA-N
XLogP7.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one (CID 155236230) is 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one is Cc1ccc(-c2cc3ccc(OCC(O)COc4ccc5cc(-c6ccc(C)cc6)c(=O)sc5c4)cc3sc2=O)cc1.
What is the InChIKey of 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one?
The InChIKey is KGFBNDRNAGHDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O5S2/c1-21-3-7-23(8-4-21)30-15-25-11-13-28(17-32(25)41-34(30)37)39-19-27(36)20-40-29-14-12-26-16-31(35(38)42-33(26)18-29)24-9-5-22(2)6-10-24/h3-18,27,36H,19-20H2,1-2H3.
What are the key properties of 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one?
7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one has a molecular weight of 592.74 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[3-(4-methylphenyl)-2-oxothiochromen-7-yl]oxypropoxy]-3-(4-methylphenyl)thiochromen-2-one is sourced from PubChem (CID 155236230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).