Basic information
- CAS
6131-37-9- Standard SMILES
CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCC2- InChIKey
QDXLTUZRKPUQNP-UHFFFAOYSA-N- Molecular formula
- C19H23NO6S
- Average molar mass
- 393.5 g/mol
- Monoisotopic mass
- 393.12460863
Names & identifiers
- Preferred name
- 3-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
- IUPAC
- 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Names & synonyms
6131-37-93-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acidST50927400CBMicro_015826Oprea1_349024MLS000686396CHEMBL1723376DTXSID60397226HMS2639P14HMS3362K12CCG-24452
Show more names
STK424238AKOS003270427AKOS022165507SMR000313239BIM-0015961.P0013-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid3-{N-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]carbamoyl}-7- oxabicyclo[2.2.1]heptane-2-carboxylic acid
Database identifiers
- CAS
6131-37-9- PubChem CID
- 3845722
- DTXSID
DTXSID60397226- ChEMBL
CHEMBL1723376
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 627
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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