2-(3-(2-bromobenzoyl)thioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
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Basic information
- Standard SMILES
CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C(=O)O)CO1- InChIKey
PFJXMROQYHTWLP-UHFFFAOYSA-N- Molecular formula
- C18H17BrN2O4S2
- Average molar mass
- 469.4 g/mol
Names & identifiers
- Preferred name
- 2-(3-(2-bromobenzoyl)thioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
- IUPAC
- 2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
Names & synonyms
2-(3-(2-bromobenzoyl)thioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acidMLS003884831CHEMBL4095262SCHEMBL15832875PFJXMROQYHTWLP-UHFFFAOYSA-NKUC109805NKSC-247-31-1SMR002536525
Database identifiers
- PubChem CID
- 53301931
- ChEMBL
CHEMBL4095262
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 618
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Related reactions
1 records
Compound notes
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