1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C24H16FN3O3S — CID 20875449

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21)c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3S/c25-16-10-8-15(9-11-16)19(29)14-27-21-18-6-1-2-7-20(18)32-22(21)23(30)28(24(27)31)13-17-5-3-4-12-26-17/h1-12H,13-14H2
InChIKeyGTLDJRXYDDESFD-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.84
Rot. Bonds5

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875449) has the molecular formula C24H16FN3O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875449
Molecular FormulaC24H16FN3O3S
Molecular Weight445.48 g/mol
Exact Mass445.09
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21)c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3S/c25-16-10-8-15(9-11-16)19(29)14-27-21-18-6-1-2-7-20(18)32-22(21)23(30)28(24(27)31)13-17-5-3-4-12-26-17/h1-12H,13-14H2
InChIKeyGTLDJRXYDDESFD-UHFFFAOYSA-N
XLogP3.84
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875449) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GTLDJRXYDDESFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3S/c25-16-10-8-15(9-11-16)19(29)14-27-21-18-6-1-2-7-20(18)32-22(21)23(30)28(24(27)31)13-17-5-3-4-12-26-17/h1-12H,13-14H2.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 445.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).