2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H13N3OS3 — CID 2086513

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nc4ccccc4s3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3OS3/c1-8-9(2)22-15-13(8)14(20)18-12(19-15)7-21-16-17-10-5-3-4-6-11(10)23-16/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyNEJYSCRVTKCDKC-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.50
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2086513) has the molecular formula C16H13N3OS3 and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2086513
Molecular FormulaC16H13N3OS3
Molecular Weight359.50 g/mol
Exact Mass359.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nc4ccccc4s3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3OS3/c1-8-9(2)22-15-13(8)14(20)18-12(19-15)7-21-16-17-10-5-3-4-6-11(10)23-16/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyNEJYSCRVTKCDKC-UHFFFAOYSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2086513) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3nc4ccccc4s3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NEJYSCRVTKCDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS3/c1-8-9(2)22-15-13(8)14(20)18-12(19-15)7-21-16-17-10-5-3-4-6-11(10)23-16/h3-6H,7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 359.50 g/mol, XLogP of 4.50, 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-ylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2086513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).