2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C15H12N4OS2 — CID 137266156

IUPAC2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C15H12N4OS2/c1-19(15-17-9-4-2-3-5-11(9)22-15)8-12-16-10-6-7-21-13(10)14(20)18-12/h2-7H,8H2,1H3,(H,16,18,20)
InChIKeyRXFKTENYCTUQJX-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.23
Rot. Bonds3

About 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137266156) has the molecular formula C15H12N4OS2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137266156
Molecular FormulaC15H12N4OS2
Molecular Weight328.42 g/mol
Exact Mass328.05
IUPAC Name2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C15H12N4OS2/c1-19(15-17-9-4-2-3-5-11(9)22-15)8-12-16-10-6-7-21-13(10)14(20)18-12/h2-7H,8H2,1H3,(H,16,18,20)
InChIKeyRXFKTENYCTUQJX-UHFFFAOYSA-N
XLogP3.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266192
2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136791671
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137266156) is 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(Cc1nc2ccsc2c(=O)[nH]1)c1nc2ccccc2s1.
What is the InChIKey of 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RXFKTENYCTUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS2/c1-19(15-17-9-4-2-3-5-11(9)22-15)8-12-16-10-6-7-21-13(10)14(20)18-12/h2-7H,8H2,1H3,(H,16,18,20).
What are the key properties of 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 328.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137266156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).