3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C24H16FN3O6S — CID 175340563

IUPAC3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2cccnc12
InChIInChI=1S/C24H16FN3O6S/c1-33-17-8-14(25)16(28-22(29)19-15(27-24(28)32)11-35-21(19)23(30)31)9-18(17)34-10-13-5-2-4-12-6-3-7-26-20(12)13/h2-9,11H,10H2,1H3,(H,27,32)(H,30,31)
InChIKeyLGOBWHHJIMQKLY-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.71
Rot. Bonds6

About 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 175340563) has the molecular formula C24H16FN3O6S and a molecular weight of 493.47 g/mol. Its IUPAC name is 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID175340563
Molecular FormulaC24H16FN3O6S
Molecular Weight493.47 g/mol
Exact Mass493.07
IUPAC Name3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2cccnc12
InChIInChI=1S/C24H16FN3O6S/c1-33-17-8-14(25)16(28-22(29)19-15(27-24(28)32)11-35-21(19)23(30)31)9-18(17)34-10-13-5-2-4-12-6-3-7-26-20(12)13/h2-9,11H,10H2,1H3,(H,27,32)(H,30,31)
InChIKeyLGOBWHHJIMQKLY-UHFFFAOYSA-N
XLogP3.71
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 175340563) is 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2cccnc12.
What is the InChIKey of 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is LGOBWHHJIMQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O6S/c1-33-17-8-14(25)16(28-22(29)19-15(27-24(28)32)11-35-21(19)23(30)31)9-18(17)34-10-13-5-2-4-12-6-3-7-26-20(12)13/h2-9,11H,10H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 493.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175340563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).