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

C14H12F3N3OS — CID 135856897

IUPAC2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(C(F)(F)F)cc32)c(=O)[nH]1
InChIInChI=1S/C14H12F3N3OS/c1-20(2)6-10-18-11-8-5-7(14(15,16)17)3-4-9(8)22-12(11)13(21)19-10/h3-5H,6H2,1-2H3,(H,18,19,21)
InChIKeyMBFRJIPAANIXOT-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.22
Rot. Bonds2

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

2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856897) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856897
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(C(F)(F)F)cc32)c(=O)[nH]1
InChIInChI=1S/C14H12F3N3OS/c1-20(2)6-10-18-11-8-5-7(14(15,16)17)3-4-9(8)22-12(11)13(21)19-10/h3-5H,6H2,1-2H3,(H,18,19,21)
InChIKeyMBFRJIPAANIXOT-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20b
CID 135927973
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 20e
CID 135927979
Benzothienopyrimidinone deriv., 6a
CID 135856854
Benzothienopyrimidinone deriv., 8
CID 135856902
Benzothienopyrimidinone deriv., 6i
CID 135856912
Benzothienopyrimidinone deriv., 6j
CID 135856913
Benzothienopyrimidinone deriv., 9
CID 135927906

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856897) is 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(C(F)(F)F)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is MBFRJIPAANIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c1-20(2)6-10-18-11-8-5-7(14(15,16)17)3-4-9(8)22-12(11)13(21)19-10/h3-5H,6H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 327.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).