5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one

C25H25NO7S — CID 146393777

IUPAC5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one
SMILESCOCOc1cc(O)c2c(c1)SC(c1ccc(OC)c(OCc3ccc(OC)cn3)c1)CC2=O
InChIInChI=1S/C25H25NO7S/c1-29-14-33-18-9-19(27)25-20(28)11-23(34-24(25)10-18)15-4-7-21(31-3)22(8-15)32-13-16-5-6-17(30-2)12-26-16/h4-10,12,23,27H,11,13-14H2,1-3H3
InChIKeyIAYVSVZQVYPEOW-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.79
Rot. Bonds9

About 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one

5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one (PubChem CID 146393777) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one
PubChem CID146393777
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one
SMILESCOCOc1cc(O)c2c(c1)SC(c1ccc(OC)c(OCc3ccc(OC)cn3)c1)CC2=O
InChIInChI=1S/C25H25NO7S/c1-29-14-33-18-9-19(27)25-20(28)11-23(34-24(25)10-18)15-4-7-21(31-3)22(8-15)32-13-16-5-6-17(30-2)12-26-16/h4-10,12,23,27H,11,13-14H2,1-3H3
InChIKeyIAYVSVZQVYPEOW-UHFFFAOYSA-N
XLogP4.79
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one?
The IUPAC name of 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one (CID 146393777) is 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one is COCOc1cc(O)c2c(c1)SC(c1ccc(OC)c(OCc3ccc(OC)cn3)c1)CC2=O.
What is the InChIKey of 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one?
The InChIKey is IAYVSVZQVYPEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-29-14-33-18-9-19(27)25-20(28)11-23(34-24(25)10-18)15-4-7-21(31-3)22(8-15)32-13-16-5-6-17(30-2)12-26-16/h4-10,12,23,27H,11,13-14H2,1-3H3.
What are the key properties of 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one?
5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one has a molecular weight of 483.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(methoxymethoxy)-2-[4-methoxy-3-[(5-methoxy-2-pyridinyl)methoxy]phenyl]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 146393777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).