2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylthieno[3,2-d]pyrimidin-4(3H)-one

HCID 136359788

Notes Reactions

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Basic information

Standard SMILES: Cc1cc2nc(N3CCS(=O)c4ccccc4C3)[nH]c(=O)c2s1
InChIKey: OZBVCWUTADOXMA-UHFFFAOYSA-N
Molecular formula: C16H15N3O2S2
Average molar mass: 345.4 g/mol
Monoisotopic mass: 345.06056908

Names & identifiers

Preferred name: 2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylthieno[3,2-d]pyrimidin-4(3H)-one
IUPAC: 6-methyl-2-(1-oxo-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

Names & synonyms

SCHEMBL14840673SCHEMBL14850022OZBVCWUTADOXMA-UHFFFAOYSA-N2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylthieno[3,2-d]pyrimidin-4(3H)-one

Database identifiers

PubChem CID: 136359788

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 23
Formal charge: 0
Complexity: 553

Related reactions

14 records

New reaction record

HRID 201559As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 209283As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 932460As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1134216As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1134289As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1548881As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1910453As productuspto-grants-2013_12

HRID 1910454As reactantuspto-grants-2013_12

Compound notes

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