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

C20H16F3N3O2S — CID 135927948

IUPAC2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C20H16F3N3O2S/c1-26(2)10-16-24-17-14-9-12(6-7-15(14)29-18(17)19(27)25-16)11-4-3-5-13(8-11)28-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,25,27)
InChIKeyYQHNAPALHYCHHP-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.76
Rot. Bonds4

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

2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927948) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927948
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c(=O)[nH]1
InChIInChI=1S/C20H16F3N3O2S/c1-26(2)10-16-24-17-14-9-12(6-7-15(14)29-18(17)19(27)25-16)11-4-3-5-13(8-11)28-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,25,27)
InChIKeyYQHNAPALHYCHHP-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

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

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Related Compounds

Benzothienopyrimidinone deriv., 14f
CID 135927949
Benzothienopyrimidinone deriv., 14m
CID 135927952
[1]Benzothieno[3,2-d]pyrimidin-4(3H)-one, 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-
CID 135928469
Benzothienopyrimidinone deriv., 18a
CID 135927969
Benzothienopyrimidinone deriv., 18b
CID 135927970
Benzothienopyrimidinone deriv., 15c
CID 135927962
Benzothienopyrimidinone deriv., 14l
CID 135927951
2-[(3-Methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 46944027
N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide
CID 27372591
2-(9-fluoro-2-methyl-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(3-methoxybenzyl)acetamide
CID 27372626
N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide
CID 27372639
2-(2-ethyl-9-fluoro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2-methoxyphenyl)acetamide
CID 27372646

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927948) is 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is YQHNAPALHYCHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-26(2)10-16-24-17-14-9-12(6-7-15(14)29-18(17)19(27)25-16)11-4-3-5-13(8-11)28-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[(dimethylamino)methyl]-8-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-[3-(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-[3-(trifluoromethoxy)phenyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).