4-{[6-Methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}butanoic acid

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Basic information

CAS: 5703-55-9
Standard SMILES: CCCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC(C)C2
InChIKey: IVOSGOWGDLVJLZ-UHFFFAOYSA-N
Molecular formula: C18H25NO5S
Average molar mass: 367.5 g/mol
Monoisotopic mass: 367.14534407

Names & identifiers

Preferred name: 4-{[6-Methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}butanoic acid
IUPAC: 5-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid

Names & synonyms

5703-55-9ST509151235-{[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-5-oxopentanoic acid5-{[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentanoic acidCBMicro_019295Oprea1_281034DTXSID10386428CCG-13094STK430218AKOS001690387AKOS0220053104-{[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}butanoic acid

Show more names

5-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acidBIM-0019222.P001AK-968/371560674-{N-[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]car bamoyl}butanoic acid

Database identifiers

CAS: 5703-55-9
PubChem CID: 2862880
DTXSID: DTXSID10386428

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 25
Formal charge: 0
Complexity: 498

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Compound notes

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