2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C20H16F3N3O2S — CID 135927951

IUPAC2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C20H16F3N3O2S/c1-26(2)10-16-24-17-14-9-12(5-8-15(14)29-18(17)19(27)25-16)11-3-6-13(7-4-11)28-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,25,27)
InChIKeySTJQTLCHUQJELE-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.76
Rot. Bonds4

About 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927951) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927951
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C20H16F3N3O2S/c1-26(2)10-16-24-17-14-9-12(5-8-15(14)29-18(17)19(27)25-16)11-3-6-13(7-4-11)28-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,25,27)
InChIKeySTJQTLCHUQJELE-UHFFFAOYSA-N
XLogP4.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927951) is 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is STJQTLCHUQJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-26(2)10-16-24-17-14-9-12(5-8-15(14)29-18(17)19(27)25-16)11-3-6-13(7-4-11)28-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 419.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-[4-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).