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

C23H16FN3O2S — CID 20875450

IUPAC1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1
InChIInChI=1S/C23H16FN3O2S/c24-16-10-8-15(9-11-16)13-26-20-18-6-1-2-7-19(18)30-21(20)22(28)27(23(26)29)14-17-5-3-4-12-25-17/h1-12H,13-14H2
InChIKeyRVEOFOGPWJUJQH-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.01
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875450) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875450
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1
InChIInChI=1S/C23H16FN3O2S/c24-16-10-8-15(9-11-16)13-26-20-18-6-1-2-7-19(18)30-21(20)22(28)27(23(26)29)14-17-5-3-4-12-25-17/h1-12H,13-14H2
InChIKeyRVEOFOGPWJUJQH-UHFFFAOYSA-N
XLogP4.01
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875450) is 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RVEOFOGPWJUJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c24-16-10-8-15(9-11-16)13-26-20-18-6-1-2-7-19(18)30-21(20)22(28)27(23(26)29)14-17-5-3-4-12-25-17/h1-12H,13-14H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 417.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).