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

C13H12BrN3OS — CID 135856902

IUPAC8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C13H12BrN3OS/c1-17(2)6-10-15-11-8-5-7(14)3-4-9(8)19-12(11)13(18)16-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyNNXJGFIMOCXDNA-UHFFFAOYSA-N
MW338.23 g/mol
LogP2.96
Rot. Bonds2

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

8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856902) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856902
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C13H12BrN3OS/c1-17(2)6-10-15-11-8-5-7(14)3-4-9(8)19-12(11)13(18)16-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyNNXJGFIMOCXDNA-UHFFFAOYSA-N
XLogP2.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 14a
CID 135927946
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 11b
CID 135927939
Benzothienopyrimidinone deriv., 12a
CID 135927940
Benzothienopyrimidinone deriv., 13a
CID 135927941
Benzothienopyrimidinone deriv., 13b
CID 135927958
8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927980

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856902) is 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(Br)cc32)c(=O)[nH]1.
What is the InChIKey of 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is NNXJGFIMOCXDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-17(2)6-10-15-11-8-5-7(14)3-4-9(8)19-12(11)13(18)16-10/h3-5H,6H2,1-2H3,(H,15,16,18).
What are the key properties of 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 338.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).