3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one

C15H11N3OS2 — CID 102685839

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(Cc3nc4ccccc4s3)cnc12
InChIInChI=1S/C15H11N3OS2/c1-9-7-20-14-13(9)16-8-18(15(14)19)6-12-17-10-4-2-3-5-11(10)21-12/h2-5,7-8H,6H2,1H3
InChIKeyPPKXMSWRPLIDSF-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.42
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one

3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685839) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685839
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(Cc3nc4ccccc4s3)cnc12
InChIInChI=1S/C15H11N3OS2/c1-9-7-20-14-13(9)16-8-18(15(14)19)6-12-17-10-4-2-3-5-11(10)21-12/h2-5,7-8H,6H2,1H3
InChIKeyPPKXMSWRPLIDSF-UHFFFAOYSA-N
XLogP3.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39804649
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685480
3-[(3,5-dimethylphenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685812
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 102685782
3-[(3-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685652
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685671
3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
CID 102685307
7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685900
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
7-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 135891005
3-[(5-chloropyrazin-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 103054670

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685839) is 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(Cc3nc4ccccc4s3)cnc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is PPKXMSWRPLIDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c1-9-7-20-14-13(9)16-8-18(15(14)19)6-12-17-10-4-2-3-5-11(10)21-12/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one?
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 313.41 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).