3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one

C26H23N3O7S — CID 70064061

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2cc(OC)c(OC)c(OC)c2)cn1
InChIInChI=1S/C26H23N3O7S/c1-32-20-11-16(12-21(33-2)24(20)35-4)26(31)17(9-14-5-8-22(34-3)27-13-14)23(25(30)36-26)15-6-7-18-19(10-15)29-37-28-18/h5-8,10-13,31H,9H2,1-4H3
InChIKeyPEHQIMVDXHMJKN-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.52
Rot. Bonds8

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one (PubChem CID 70064061) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one
PubChem CID70064061
Molecular FormulaC26H23N3O7S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2cc(OC)c(OC)c(OC)c2)cn1
InChIInChI=1S/C26H23N3O7S/c1-32-20-11-16(12-21(33-2)24(20)35-4)26(31)17(9-14-5-8-22(34-3)27-13-14)23(25(30)36-26)15-6-7-18-19(10-15)29-37-28-18/h5-8,10-13,31H,9H2,1-4H3
InChIKeyPEHQIMVDXHMJKN-UHFFFAOYSA-N
XLogP3.52
TPSA122.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one (CID 70064061) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one is COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2cc(OC)c(OC)c(OC)c2)cn1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one?
The InChIKey is PEHQIMVDXHMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7S/c1-32-20-11-16(12-21(33-2)24(20)35-4)26(31)17(9-14-5-8-22(34-3)27-13-14)23(25(30)36-26)15-6-7-18-19(10-15)29-37-28-18/h5-8,10-13,31H,9H2,1-4H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one has a molecular weight of 521.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one is sourced from PubChem (CID 70064061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).